#------------------------------------------------------------------------------
#$Date: 2025-06-03 21:27:10 +0200 (Tue, 03 Jun 2025) $
#$Revision: 299936 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023467.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023467
loop_
_publ_author_name
'Yamane, Hisanori'
'Funahashi, Shiro'
'Hirosaki, Naoto'
'Takeda, Takashi'
_publ_section_title
;
Orthosilicates with glaserite-type crystal structures:
Na2BaZr[SiO4]2 and
Na2BaHf[SiO4]2.
;
_journal_coeditor_code WM5753
_journal_issue 'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 368
_journal_page_last 371
_journal_paper_doi 10.1107/S2056989025002956
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac 'Na2 Ba Hf [Si O4]2'
_chemical_formula_moiety 'Hf O8 Si2, Ba, 2(Na)'
_chemical_formula_sum 'Ba Hf Na2 O8 Si2'
_chemical_formula_weight 545.99
_chemical_name_systematic
;
Disodium barium hafnium bis(orthosilicate)
;
_space_group_crystal_system trigonal
_space_group_IT_number 147
_space_group_name_Hall '-P 3'
_space_group_name_H-M_alt 'P -3'
_atom_sites_solution_primary dual
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_formula_units_Z 1
_cell_length_a 5.3889(2)
_cell_length_b 5.3889(2)
_cell_length_c 7.1996(2)
_cell_measurement_reflns_used 7145
_cell_measurement_temperature 293(2)
_cell_measurement_theta_max 50.9650
_cell_measurement_theta_min 2.8010
_cell_volume 181.067(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
VESTA (Momma & Izumi, 2011)
;
_computing_publication_material
;
Olex2 (Dolomanov et al., 2009),
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 293(2)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0454
_diffrn_reflns_av_unetI/netI 0.0154
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 8609
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 34.946
_diffrn_reflns_theta_min 2.829
_diffrn_source 'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu 20.193
_exptl_absorpt_correction_T_max 0.883
_exptl_absorpt_correction_T_min 0.641
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 5.007
_exptl_crystal_description plate
_exptl_crystal_F_000 242
_exptl_crystal_size_max 0.032
_exptl_crystal_size_mid 0.025
_exptl_crystal_size_min 0.008
_refine_diff_density_max 0.609
_refine_diff_density_min -0.603
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.106
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 24
_refine_ls_number_reflns 538
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.106
_refine_ls_R_factor_all 0.0107
_refine_ls_R_factor_gt 0.0103
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0035P)^2^+0.1631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0234
_refine_ls_wR_factor_ref 0.0235
_reflns_number_gt 532
_reflns_number_total 538
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5753.cif
_cod_data_source_block II
_cod_depositor_comments
'Adding full bibliography for 2023466--2023467.cif.'
_cod_original_cell_volume 181.067(14)
_cod_database_code 2023467
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.564
_shelx_estimated_absorpt_t_max 0.855
_shelx_hkl_file
;
0 0 1 1340.07 68.9297 25
0 0 1 1366.95 64.8335 10
0 0 -1 1335.22 64.4018 10
0 0 1 1211.99 68.5371 19
0 0 1 1313.41 68.5075 14
0 0 -1 1300.74 70.3530 14
0 0 1 1520.22 69.8651 20
0 0 -1 1389.34 63.6649 3
0 0 1 1344.33 63.3714 3
0 0 -1 1271.83 67.8036 19
0 0 2 8059.36 382.888 25
0 0 -2 8363.62 374.579 10
0 0 2 8677.40 376.216 10
0 0 -2 8185.17 373.013 3
0 0 2 8493.57 373.087 3
0 0 2 8787.00 384.524 14
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0 0 2 9149.12 384.875 20
0 0 -2 8503.39 382.943 19
0 0 3 2819.38 146.164 20
0 0 -3 2438.76 141.719 19
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0 0 3 2630.74 129.557 3
0 0 -3 2728.18 132.116 10
0 0 3 2568.73 133.751 10
0 0 3 2733.71 144.456 14
0 0 -3 2952.15 144.802 24
0 0 3 2640.07 143.076 25
0 0 4 26216.8 1139.62 14
0 0 -4 27354.8 1137.74 24
0 0 4 25242.0 1136.04 25
0 0 -4 26224.3 1136.82 19
0 0 4 25983.2 1142.62 20
0 0 4 25573.8 1125.56 10
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0 0 5 1557.35 99.9085 10
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0 0 5 1538.32 116.083 20
0 0 -6 12180.9 576.546 24
0 0 6 11770.8 570.297 25
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0 0 6 12418.4 584.429 20
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0 0 -8 7101.17 398.651 12
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2 -10 -1 583.142 118.308 21
2 -10 0 1679.73 193.988 21
2 8 0 1339.64 132.644 8
-2 10 0 1314.34 128.588 8
2 -10 1 167.518 98.8127 21
-2 10 -1 352.683 67.2041 8
2 8 -1 216.141 63.6769 8
2 -10 2 770.585 153.126 21
-2 10 -2 592.933 85.2846 8
2 8 -2 633.413 97.8207 8
2 -10 3 245.347 101.968 21
-2 10 -3 346.215 69.4818 8
2 8 -3 302.273 74.0449 8
2 -10 4 1464.90 204.340 21
-2 10 -4 1408.97 128.737 8
2 -10 5 252.765 111.632 21
2 -10 6 542.549 142.709 21
-2 10 -7 200.060 82.4509 18
2 -10 7 242.959 122.249 21
1 -10 -6 303.525 107.825 20
1 -10 -5 444.258 110.546 20
-1 -9 -5 162.075 80.1776 20
-1 -9 -4 565.173 110.146 20
1 -10 -4 605.630 127.572 20
1 -10 -2 1302.72 157.367 21
1 9 2 997.890 116.075 8
1 -10 -1 350.839 99.4691 21
-1 10 1 561.463 82.5530 8
1 9 1 570.449 86.0357 8
1 -10 0 705.284 126.460 21
1 9 0 552.855 89.4020 8
-1 10 0 601.805 88.4483 8
1 -10 1 247.821 98.4467 21
-1 10 -1 122.408 55.5974 8
1 9 -1 81.9109 51.7483 8
1 -10 2 1103.59 157.730 21
-1 10 -2 775.845 97.6266 8
1 9 -2 811.812 106.186 8
1 -10 3 518.961 125.606 21
-1 10 -3 548.456 87.7493 8
1 9 -3 363.280 79.3165 8
1 -10 4 658.683 131.027 21
1 -10 5 165.411 98.6566 21
0 10 3 570.690 85.9360 8
0 10 2 726.352 93.7713 8
0 -10 -1 172.855 73.0600 21
0 10 1 205.040 57.9978 8
0 -10 0 489.027 103.085 21
0 10 0 470.779 79.5237 8
0 -10 1 379.071 93.0074 21
0 10 -1 414.767 75.4274 8
0 -10 2 654.239 118.200 21
0 10 -2 825.345 101.127 8
0 -10 3 83.3481 75.8024 21
0 10 -3 214.962 56.7317 8
5 -11 -6 997.231 141.724 20
6 -11 5 143.127 90.1954 21
5 6 5 182.152 91.6105 14
5 -11 -5 115.364 88.4594 20
6 -11 4 428.385 120.910 21
5 -11 -4 484.571 121.556 20
6 -11 3 529.641 123.812 21
5 6 3 411.220 67.0690 8
6 -11 2 1166.69 163.655 21
5 -11 -2 1188.35 158.771 21
5 6 2 1048.94 105.508 8
5 -11 -1 270.661 104.525 21
6 -11 1 283.472 97.1881 21
5 6 1 149.407 51.7921 8
6 -11 0 654.376 127.410 21
5 -11 0 601.953 132.580 21
5 6 0 579.571 82.7454 8
6 -11 -1 473.768 111.795 21
5 -11 1 343.833 111.585 21
5 6 -1 403.313 73.3622 8
5 -11 2 1053.03 160.289 21
6 -11 -2 942.179 146.122 21
5 -11 3 212.804 111.737 21
6 -11 -3 400.902 106.002 20
5 -11 4 805.460 151.475 21
6 -11 -4 583.479 119.318 20
5 -11 5 392.632 127.764 21
6 -11 -5 525.602 112.964 20
5 -11 6 357.885 123.256 21
4 -11 -5 403.088 112.021 20
4 7 5 328.581 63.0276 8
4 7 5 306.103 102.089 14
7 -11 5 227.050 94.2042 21
4 -11 -4 1082.59 164.428 20
7 -11 4 747.405 137.847 21
4 7 4 911.968 100.551 8
4 7 4 1002.99 158.088 14
4 7 3 209.436 57.3052 8
7 -11 3 243.958 87.9373 21
4 7 2 476.880 77.8517 8
7 -11 2 407.995 105.221 21
4 7 1 457.182 75.0558 8
-4 11 1 305.983 57.0739 8
4 -11 -1 391.867 112.972 21
7 -11 1 611.665 117.776 21
4 7 0 1595.83 143.979 8
4 -11 0 1518.19 189.338 21
7 -11 0 1639.34 173.504 21
7 -11 -1 282.828 85.2391 21
4 -11 1 329.224 105.755 21
4 7 -1 335.938 73.9328 8
4 -11 2 523.144 129.550 21
4 7 -2 313.567 72.3884 8
7 -11 -2 533.712 108.029 20
4 -11 3 195.645 103.392 21
7 -11 -3 120.566 79.0167 20
4 -11 4 734.478 152.180 21
7 -11 -4 881.619 133.692 20
4 -11 5 178.148 112.299 21
3 8 4 598.642 86.5307 8
3 -11 -4 673.809 137.203 20
3 8 3 168.170 53.7785 8
3 -11 -2 950.512 147.207 21
-3 11 2 843.494 93.7943 8
3 8 2 838.471 100.554 8
3 -11 -1 441.412 118.467 21
3 8 1 309.171 66.0205 8
-3 11 1 481.058 70.7735 8
3 -11 0 452.811 117.635 21
-3 11 0 617.264 77.1004 8
3 8 0 517.681 85.8919 8
3 -11 1 140.795 102.605 21
-3 11 -1 189.091 50.8953 8
3 8 -1 286.609 69.7030 8
3 -11 2 933.937 149.320 21
-3 11 -2 821.469 91.6967 8
3 8 -2 877.185 111.038 8
3 -11 3 218.483 97.6288 21
-3 11 -3 505.072 70.4350 8
3 -11 4 477.740 125.662 21
2 9 3 368.433 71.5225 8
2 9 2 1218.64 120.431 8
-2 11 2 1038.41 107.735 8
2 -11 -2 963.335 134.952 21
2 -11 -1 173.863 84.6315 21
2 9 1 249.714 65.8642 8
-2 11 1 202.766 56.4716 8
2 -11 0 415.141 103.678 21
-2 11 0 324.323 62.4396 8
2 9 0 273.072 64.3983 8
2 -11 1 387.893 106.182 21
-2 11 -1 210.581 56.6437 8
2 9 -1 240.947 66.4732 8
2 -11 2 757.500 133.473 21
-2 11 -2 500.392 79.9680 8
2 9 -2 577.804 86.4745 8
0 0 0 0.00 0.00 0
TITL Y77_a_01_autored in P-3
CELL 0.71073 5.388911 5.388911 7.199644 90.0000 90.0000 120.0000
ZERR 1.00 0.000175 0.000175 0.000247 0.0000 0.0000 0.0000
LATT 1
SYMM -y, x-y, z
SYMM -x+y,-x, z
SYMM y, x,-z
SYMM x-y,-y,-z
SYMM -x,-x+y,-z
SFAC O Na Si Ba Hf
UNIT 8.00 2.00 2.00 1.00 1.00
SIZE 0.008 0.025 0.032
TREF
HKLF 4
END
;
_shelx_hkl_checksum 67969
_shelx_res_file
;
TITL y77_a_01_autored_a.res in P-3
y77_a_01_autored.res
created by SHELXL-2019/3 at 09:30:45 on 04-Feb-2025
rem -1 2 1 173.33 34.44 10.19 0.042 2.52
CELL 0.71073 5.3889 5.3889 7.1996 90 90 120
ZERR 1 0.0002 0.0002 0.0002 0 0 0
LATT 1
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SFAC Na Ba Hf Si O
UNIT 2 1 1 2 8
L.S. 30
PLAN 5
SIZE 0.008 0.025 0.032
CONF
MORE -1
fmap 2 53
acta
SHEL 99999 0.62
TWIN 0 1 0 1 0 0 0 0 -1 2
REM
REM
REM
WGHT 0.003500 0.163100
BASF 0.37725
FVAR 1.42880
NA1 1 0.333333 0.666667 0.709579 10.33333 0.01421 0.01421 =
0.01592 0.00000 0.00000 0.00710
BA1 2 0.000000 0.000000 0.000000 10.16667 0.01685 0.01685 =
0.00611 0.00000 0.00000 0.00842
HF1 3 0.000000 0.000000 0.500000 10.16667 0.00461 0.00461 =
0.00626 0.00000 0.00000 0.00231
SI1 4 0.333333 0.666667 0.241913 10.33333 0.00477 0.00477 =
0.00641 0.00000 0.00000 0.00239
O1 5 0.123820 0.346764 0.326899 11.00000 0.01112 0.00737 =
0.01461 0.00435 0.00124 0.00295
O2 5 0.333333 0.666667 0.023191 10.33333 0.02446 0.02446 =
0.00727 0.00000 0.00000 0.01223
HKLF 4
REM y77_a_01_autored_a.res in P-3
REM wR2 = 0.0235, GooF = S = 1.106, Restrained GooF = 1.106 for all data
REM R1 = 0.0103 for 532 Fo > 4sig(Fo) and 0.0107 for all 538 data
REM 24 parameters refined using 0 restraints
END
WGHT 0.0035 0.1631
REM Highest difference peak 0.609, deepest hole -0.603, 1-sigma level 0.130
Q1 1 -0.0985 -0.0847 0.6100 11.00000 0.05 0.61
Q2 1 -0.1368 -0.1835 -0.1022 11.00000 0.05 0.49
Q3 1 -0.1140 0.1291 0.3166 11.00000 0.05 0.45
Q4 1 0.3801 0.7844 0.0402 11.00000 0.05 0.42
Q5 1 0.1355 0.2643 0.2665 11.00000 0.05 0.37
;
_shelx_res_checksum 88303
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na Na1 0.333333 0.666667 0.7096(2) 0.0148(2) Uani d 1 . .
Ba Ba1 0.000000 0.000000 0.000000 0.01327(5) Uani d 1 . .
Hf Hf1 0.000000 0.000000 0.500000 0.00516(4) Uani d 1 . .
Si Si1 0.333333 0.666667 0.24191(11) 0.00532(12) Uani d 1 . .
O O1 0.1238(3) 0.3468(3) 0.3269(2) 0.0118(4) Uani d 1 . .
O O2 0.333333 0.666667 0.0232(3) 0.0187(5) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.0142(4) 0.0142(4) 0.0159(6) 0.00710(18) 0.000 0.000
Ba1 0.01685(8) 0.01685(8) 0.00611(10) 0.00842(4) 0.000 0.000
Hf1 0.00461(5) 0.00461(5) 0.00626(7) 0.00231(2) 0.000 0.000
Si1 0.00477(18) 0.00477(18) 0.0064(3) 0.00239(9) 0.000 0.000
O1 0.0111(9) 0.0074(6) 0.0146(7) 0.0030(5) 0.0012(5) 0.0043(5)
O2 0.0245(7) 0.0245(7) 0.0073(9) 0.0122(4) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hf Hf -0.5830 6.1852 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0057
0 0 1 0.0019
0 1 0 0.0116
-3 -5 1 0.0111
1 -5 0 0.0133
5 -3 -1 0.0116
-5 4 1 0.0145
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si1 Na1 Hf1 4_666 1_565 160.53(5) ?
Si1 Na1 Hf1 4_676 1_565 66.522(10) ?
Si1 Na1 Hf1 4_566 1_565 66.522(10) ?
Si1 Na1 Hf1 . 1_565 64.13(2) ?
Si1 Na1 Si1 4_676 4_666 118.773(12) ?
Si1 Na1 Si1 4_676 4_566 118.773(12) ?
Si1 Na1 Si1 4_566 4_666 118.773(12) ?
Si1 Na1 Si1 4_676 . 96.40(3) ?
Si1 Na1 Si1 4_566 . 96.40(3) ?
Si1 Na1 Si1 4_666 . 96.40(3) ?
O1 Na1 Hf1 4_666 1_565 138.33(5) ?
O1 Na1 Hf1 5_566 1_565 36.38(3) ?
O1 Na1 Hf1 6_556 1_565 86.70(3) ?
O1 Na1 Hf1 4_566 1_565 35.92(4) ?
O1 Na1 Hf1 5_556 1_565 137.65(5) ?
O1 Na1 Hf1 6_666 1_565 85.99(4) ?
O1 Na1 Si1 4_566 4_676 92.15(4) ?
O1 Na1 Si1 4_666 4_666 30.94(3) ?
O1 Na1 Si1 4_566 4_666 148.71(4) ?
O1 Na1 Si1 6_666 4_676 31.12(4) ?
O1 Na1 Si1 5_566 . 84.93(4) ?
O1 Na1 Si1 5_556 4_676 148.71(4) ?
O1 Na1 Si1 5_566 4_666 148.92(3) ?
O1 Na1 Si1 5_566 4_676 30.94(3) ?
O1 Na1 Si1 6_666 . 83.83(5) ?
O1 Na1 Si1 6_556 4_676 148.92(3) ?
O1 Na1 Si1 4_666 . 84.93(4) ?
O1 Na1 Si1 4_666 4_676 91.76(3) ?
O1 Na1 Si1 5_556 4_666 31.12(4) ?
O1 Na1 Si1 4_566 4_566 31.12(4) ?
O1 Na1 Si1 6_556 4_666 91.76(3) ?
O1 Na1 Si1 6_666 4_566 148.71(4) ?
O1 Na1 Si1 4_566 . 83.83(5) ?
O1 Na1 Si1 5_556 4_566 92.15(4) ?
O1 Na1 Si1 5_556 . 83.83(5) ?
O1 Na1 Si1 5_566 4_566 91.76(3) ?
O1 Na1 Si1 6_556 . 84.93(4) ?
O1 Na1 Si1 6_556 4_566 30.94(3) ?
O1 Na1 Si1 4_666 4_566 148.92(3) ?
O1 Na1 Si1 6_666 4_666 92.15(4) ?
O1 Na1 O1 5_556 4_666 57.02(7) ?
O1 Na1 O1 4_566 5_566 62.36(7) ?
O1 Na1 O1 6_666 6_556 168.44(9) ?
O1 Na1 O1 5_556 6_556 62.36(7) ?
O1 Na1 O1 5_556 5_566 168.44(9) ?
O1 Na1 O1 5_566 4_666 119.229(13) ?
O1 Na1 O1 6_666 5_556 118.859(19) ?
O1 Na1 O1 6_556 4_666 119.229(13) ?
O1 Na1 O1 6_666 5_566 57.02(7) ?
O1 Na1 O1 4_566 4_666 168.44(9) ?
O1 Na1 O1 4_566 6_556 57.02(7) ?
O1 Na1 O1 6_666 4_666 62.36(7) ?
O1 Na1 O1 4_566 6_666 118.859(19) ?
O1 Na1 O1 4_566 5_556 118.859(19) ?
O1 Na1 O1 5_566 6_556 119.229(13) ?
O2 Na1 Hf1 1_556 1_565 115.87(2) ?
O2 Na1 Si1 1_556 4_666 83.60(3) ?
O2 Na1 Si1 1_556 . 180.0 ?
O2 Na1 Si1 1_556 4_566 83.60(3) ?
O2 Na1 Si1 1_556 4_676 83.60(3) ?
O2 Na1 O1 1_556 6_556 95.07(4) ?
O2 Na1 O1 1_556 5_556 96.17(5) ?
O2 Na1 O1 1_556 5_566 95.07(4) ?
O2 Na1 O1 1_556 6_666 96.17(5) ?
O2 Na1 O1 1_556 4_566 96.17(5) ?
O2 Na1 O1 1_556 4_666 95.07(4) ?
O1 Ba1 O1 3 . 59.36(5) ?
O1 Ba1 O1 4 . 180.0 ?
O1 Ba1 O1 6 2 120.64(5) ?
O1 Ba1 O1 5 2 180.00(8) ?
O1 Ba1 O1 4 2 120.64(5) ?
O1 Ba1 O1 4 5 59.36(5) ?
O1 Ba1 O1 3 2 59.36(5) ?
O1 Ba1 O1 6 5 59.36(5) ?
O1 Ba1 O1 3 5 120.64(5) ?
O1 Ba1 O1 6 . 120.64(5) ?
O1 Ba1 O1 4 6 59.36(5) ?
O1 Ba1 O1 5 . 120.64(5) ?
O1 Ba1 O1 4 3 120.64(5) ?
O1 Ba1 O1 6 3 180.00(10) ?
O1 Ba1 O1 2 . 59.36(5) ?
O1 Ba1 O2 5 4_665 52.61(5) ?
O1 Ba1 O2 . . 52.61(5) ?
O1 Ba1 O2 6 4_665 108.55(5) ?
O1 Ba1 O2 . 4_665 80.96(5) ?
O1 Ba1 O2 5 4 108.55(5) ?
O1 Ba1 O2 6 1_445 71.45(5) ?
O1 Ba1 O2 3 . 99.04(5) ?
O1 Ba1 O2 5 1_445 127.39(5) ?
O1 Ba1 O2 6 4 99.04(5) ?
O1 Ba1 O2 . 1_445 99.04(5) ?
O1 Ba1 O2 . 4 127.39(5) ?
O1 Ba1 O2 . 4_565 71.45(5) ?
O1 Ba1 O2 6 . 80.96(5) ?
O1 Ba1 O2 4 1_545 71.45(5) ?
O1 Ba1 O2 5 . 71.45(5) ?
O1 Ba1 O2 6 1_545 127.39(5) ?
O1 Ba1 O2 4 4 52.61(5) ?
O1 Ba1 O2 3 1_545 52.61(5) ?
O1 Ba1 O2 3 4 80.96(5) ?
O1 Ba1 O2 5 1_545 80.96(5) ?
O1 Ba1 O2 2 4 71.45(5) ?
O1 Ba1 O2 2 1_545 99.04(5) ?
O1 Ba1 O2 4 4_665 99.04(5) ?
O1 Ba1 O2 . 1_545 108.55(5) ?
O1 Ba1 O2 3 4_665 71.45(5) ?
O1 Ba1 O2 4 . 127.39(5) ?
O1 Ba1 O2 2 4_665 127.39(5) ?
O1 Ba1 O2 4 4_565 108.55(5) ?
O1 Ba1 O2 4 1_445 80.96(5) ?
O1 Ba1 O2 6 4_565 52.61(5) ?
O1 Ba1 O2 3 1_445 108.55(5) ?
O1 Ba1 O2 3 4_565 127.39(5) ?
O1 Ba1 O2 2 1_445 52.61(5) ?
O1 Ba1 O2 5 4_565 99.04(5) ?
O1 Ba1 O2 2 4_565 80.96(5) ?
O1 Ba1 O2 2 . 108.55(5) ?
O2 Ba1 O2 4_565 4_665 119.716(8) ?
O2 Ba1 O2 4_565 4 119.716(8) ?
O2 Ba1 O2 4 1_445 60.285(8) ?
O2 Ba1 O2 1_545 4_665 60.284(8) ?
O2 Ba1 O2 1_545 1_445 119.716(8) ?
O2 Ba1 O2 . 4_665 60.285(8) ?
O2 Ba1 O2 4_565 1_545 180.0 ?
O2 Ba1 O2 4 4_665 119.715(8) ?
O2 Ba1 O2 4_565 1_445 60.284(8) ?
O2 Ba1 O2 . 4 180.0 ?
O2 Ba1 O2 . 1_445 119.715(8) ?
O2 Ba1 O2 4_565 . 60.285(8) ?
O2 Ba1 O2 1_545 4 60.284(8) ?
O2 Ba1 O2 1_545 . 119.715(8) ?
O2 Ba1 O2 4_665 1_445 180.0 ?
Na1 Hf1 Na1 4_566 4_666 102.38(3) ?
Na1 Hf1 Na1 4_566 4_556 102.38(3) ?
Na1 Hf1 Na1 . 1_445 102.38(3) ?
Na1 Hf1 Na1 1_445 4_666 180.0 ?
Na1 Hf1 Na1 1_545 1_445 102.38(3) ?
Na1 Hf1 Na1 1_545 4_566 180.0 ?
Na1 Hf1 Na1 1_545 4_556 77.62(3) ?
Na1 Hf1 Na1 1_545 4_666 77.62(3) ?
Na1 Hf1 Na1 . 4_556 180.0 ?
Na1 Hf1 Na1 . 4_666 77.62(3) ?
Na1 Hf1 Na1 4_566 1_445 77.62(3) ?
Na1 Hf1 Na1 4_556 4_666 102.38(3) ?
Na1 Hf1 Na1 4_556 1_445 77.62(3) ?
Na1 Hf1 Na1 1_545 . 102.38(3) ?
Na1 Hf1 Na1 4_566 . 77.62(3) ?
O1 Hf1 Na1 6_556 1_545 116.29(5) ?
O1 Hf1 Na1 2 1_445 63.71(5) ?
O1 Hf1 Na1 5_556 . 44.07(4) ?
O1 Hf1 Na1 3 1_545 63.71(5) ?
O1 Hf1 Na1 4_556 1_445 58.91(4) ?
O1 Hf1 Na1 4_556 1_545 44.07(4) ?
O1 Hf1 Na1 6_556 4_566 63.71(5) ?
O1 Hf1 Na1 4_556 . 116.29(5) ?
O1 Hf1 Na1 6_556 1_445 44.07(4) ?
O1 Hf1 Na1 5_556 4_566 121.09(4) ?
O1 Hf1 Na1 4_556 4_566 135.93(4) ?
O1 Hf1 Na1 2 4_666 116.29(5) ?
O1 Hf1 Na1 6_556 4_666 135.93(4) ?
O1 Hf1 Na1 . 4_666 58.91(4) ?
O1 Hf1 Na1 5_556 1_445 116.29(5) ?
O1 Hf1 Na1 2 4_556 44.07(4) ?
O1 Hf1 Na1 . 1_445 121.09(4) ?
O1 Hf1 Na1 . 4_556 116.29(5) ?
O1 Hf1 Na1 3 1_445 135.93(4) ?
O1 Hf1 Na1 6_556 4_556 121.09(4) ?
O1 Hf1 Na1 4_556 4_666 121.09(4) ?
O1 Hf1 Na1 3 4_556 58.91(4) ?
O1 Hf1 Na1 . 1_545 135.93(4) ?
O1 Hf1 Na1 4_556 4_556 63.71(5) ?
O1 Hf1 Na1 5_556 4_666 63.71(5) ?
O1 Hf1 Na1 2 4_566 58.91(4) ?
O1 Hf1 Na1 . 4_566 44.07(4) ?
O1 Hf1 Na1 5_556 4_556 135.93(4) ?
O1 Hf1 Na1 3 4_666 44.07(4) ?
O1 Hf1 Na1 2 . 135.93(4) ?
O1 Hf1 Na1 5_556 1_545 58.91(4) ?
O1 Hf1 Na1 . . 63.71(5) ?
O1 Hf1 Na1 2 1_545 121.09(4) ?
O1 Hf1 Na1 6_556 . 58.91(4) ?
O1 Hf1 Na1 3 . 121.09(4) ?
O1 Hf1 Na1 3 4_566 116.29(5) ?
O1 Hf1 O1 5_556 4_556 87.19(7) ?
O1 Hf1 O1 5_556 6_556 87.19(7) ?
O1 Hf1 O1 . 3 87.19(7) ?
O1 Hf1 O1 2 4_556 92.81(7) ?
O1 Hf1 O1 5_556 3 92.81(7) ?
O1 Hf1 O1 . 4_556 180.0 ?
O1 Hf1 O1 2 . 87.19(7) ?
O1 Hf1 O1 6_556 4_556 87.19(7) ?
O1 Hf1 O1 . 6_556 92.81(7) ?
O1 Hf1 O1 3 4_556 92.81(7) ?
O1 Hf1 O1 2 3 87.19(7) ?
O1 Hf1 O1 5_556 2 180.0 ?
O1 Hf1 O1 6_556 3 180.0 ?
O1 Hf1 O1 5_556 . 92.81(7) ?
O1 Hf1 O1 2 6_556 92.81(7) ?
Na1 Si1 Na1 4_676 4_566 118.773(12) ?
Na1 Si1 Na1 4_666 . 83.60(3) ?
Na1 Si1 Na1 4_566 . 83.60(3) ?
Na1 Si1 Na1 4_566 4_666 118.772(12) ?
Na1 Si1 Na1 4_676 . 83.60(3) ?
Na1 Si1 Na1 4_676 4_666 118.772(12) ?
Na1 Si1 Ba1 4_676 1_565 67.724(16) ?
Na1 Si1 Ba1 4_566 1_665 157.16(4) ?
Na1 Si1 Ba1 . . 119.240(11) ?
Na1 Si1 Ba1 4_666 1_565 157.16(4) ?
Na1 Si1 Ba1 . 1_665 119.240(11) ?
Na1 Si1 Ba1 . 1_565 119.240(11) ?
Na1 Si1 Ba1 4_676 1_665 67.723(16) ?
Na1 Si1 Ba1 4_676 . 157.16(4) ?
Na1 Si1 Ba1 4_666 1_665 67.723(16) ?
Na1 Si1 Ba1 4_566 . 67.723(16) ?
Na1 Si1 Ba1 4_666 . 67.723(16) ?
Na1 Si1 Ba1 4_566 1_565 67.724(16) ?
Ba1 Si1 Ba1 . 1_665 98.169(14) ?
Ba1 Si1 Ba1 1_565 . 98.169(14) ?
Ba1 Si1 Ba1 1_565 1_665 98.169(14) ?
O1 Si1 Na1 3_565 4_676 50.52(5) ?
O1 Si1 Na1 2_665 . 68.03(6) ?
O1 Si1 Na1 . 4_676 149.93(7) ?
O1 Si1 Na1 2_665 4_566 149.94(7) ?
O1 Si1 Na1 3_565 4_566 69.22(5) ?
O1 Si1 Na1 3_565 4_666 149.94(7) ?
O1 Si1 Na1 . . 68.03(6) ?
O1 Si1 Na1 . 4_666 69.22(5) ?
O1 Si1 Na1 2_665 4_676 69.22(5) ?
O1 Si1 Na1 2_665 4_666 50.51(5) ?
O1 Si1 Na1 . 4_566 50.51(5) ?
O1 Si1 Na1 3_565 . 68.03(6) ?
O1 Si1 Ba1 . 1_665 134.78(5) ?
O1 Si1 Ba1 3_565 1_565 52.13(6) ?
O1 Si1 Ba1 3_565 1_665 117.23(5) ?
O1 Si1 Ba1 2_665 1_665 52.13(6) ?
O1 Si1 Ba1 . 1_565 117.23(5) ?
O1 Si1 Ba1 2_665 . 117.23(5) ?
O1 Si1 Ba1 . . 52.13(6) ?
O1 Si1 Ba1 2_665 1_565 134.78(5) ?
O1 Si1 Ba1 3_565 . 134.78(6) ?
O1 Si1 O1 3_565 . 106.86(7) ?
O1 Si1 O1 . 2_665 106.86(7) ?
O1 Si1 O1 3_565 2_665 106.86(7) ?
O2 Si1 Na1 . . 180.0 ?
O2 Si1 Na1 . 4_666 96.40(3) ?
O2 Si1 Na1 . 4_566 96.40(3) ?
O2 Si1 Na1 . 4_676 96.40(3) ?
O2 Si1 Ba1 . . 60.760(11) ?
O2 Si1 Ba1 . 1_665 60.760(11) ?
O2 Si1 Ba1 . 1_565 60.760(11) ?
O2 Si1 O1 . . 111.97(6) ?
O2 Si1 O1 . 2_665 111.97(6) ?
O2 Si1 O1 . 3_565 111.97(6) ?
Na1 O1 Na1 4_566 4_666 168.44(9) ?
Na1 O1 Ba1 4_566 . 89.42(6) ?
Ba1 O1 Na1 . 4_666 79.80(5) ?
Hf1 O1 Na1 . 4_666 84.71(5) ?
Hf1 O1 Na1 . 4_566 100.01(6) ?
Hf1 O1 Ba1 . . 92.35(6) ?
Si1 O1 Na1 . 4_566 98.37(7) ?
Si1 O1 Na1 . 4_666 79.84(6) ?
Si1 O1 Ba1 . . 101.12(7) ?
Si1 O1 Hf1 . . 157.27(10) ?
Na1 O2 Ba1 1_554 1_665 86.93(4) ?
Na1 O2 Ba1 1_554 1_565 86.93(4) ?
Na1 O2 Ba1 1_554 . 86.93(4) ?
Ba1 O2 Ba1 1_565 1_665 119.715(8) ?
Ba1 O2 Ba1 . 1_665 119.715(8) ?
Ba1 O2 Ba1 1_565 . 119.715(8) ?
Si1 O2 Na1 . 1_554 180.0 ?
Si1 O2 Ba1 . . 93.07(4) ?
Si1 O2 Ba1 . 1_565 93.07(4) ?
Si1 O2 Ba1 . 1_665 93.07(4) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 Hf1 1_565 3.4579(6) ?
Na1 Si1 . 3.3670(16) ?
Na1 Si1 4_676 3.1308(2) ?
Na1 Si1 4_666 3.1308(2) ?
Na1 Si1 4_566 3.1308(2) ?
Na1 O1 5_556 2.4423(15) yes
Na1 O1 4_566 2.4423(15) ?
Na1 O1 6_666 2.4423(15) ?
Na1 O1 6_556 2.9738(15) yes
Na1 O1 5_566 2.9738(15) ?
Na1 O1 4_666 2.9738(15) ?
Na1 O1 . 3.145(2) yes
Na1 O1 3_565 3.145(2) ?
Na1 O1 2_665 3.145(2) ?
Na1 O2 1_556 2.258(3) yes
Ba1 O1 5 2.8687(16) ?
Ba1 O1 3 2.8687(16) ?
Ba1 O1 4 2.8687(16) ?
Ba1 O1 . 2.8687(16) yes
Ba1 O1 6 2.8687(16) ?
Ba1 O1 2 2.8687(16) ?
Ba1 O2 4_565 3.11574(17) ?
Ba1 O2 4_665 3.11577(17) ?
Ba1 O2 4 3.11577(17) ?
Ba1 O2 1_545 3.11574(17) ?
Ba1 O2 . 3.11576(17) yes
Ba1 O2 1_445 3.11577(17) ?
Hf1 O1 5_556 2.0600(15) ?
Hf1 O1 4_556 2.0600(15) ?
Hf1 O1 3 2.0600(15) ?
Hf1 O1 . 2.0600(15) yes
Hf1 O1 6_556 2.0600(15) ?
Hf1 O1 2 2.0600(15) ?
Si1 O1 2_665 1.6354(16) ?
Si1 O1 . 1.6354(16) yes
Si1 O1 3_565 1.6354(16) ?
Si1 O2 . 1.575(2) yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Na1 Si1 O1 Na1 4_676 . . 4_566 79.72(11) ?
Na1 Si1 O1 Na1 . . . 4_666 -91.40(4) ?
Na1 Si1 O1 Na1 4_566 . . 4_666 168.43(9) ?
Na1 Si1 O1 Na1 4_666 . . 4_566 -168.43(9) ?
Na1 Si1 O1 Na1 4_676 . . 4_666 -111.84(10) ?
Na1 Si1 O1 Na1 . . . 4_566 100.17(6) ?
Na1 Si1 O1 Ba1 4_676 . . . 170.78(6) ?
Na1 Si1 O1 Ba1 . . . . -168.78(6) ?
Na1 Si1 O1 Ba1 4_666 . . . -77.38(5) ?
Na1 Si1 O1 Ba1 4_566 . . . 91.06(7) ?
Na1 Si1 O1 Hf1 4_566 . . . -143.7(3) ?
Na1 Si1 O1 Hf1 4_666 . . . 47.9(2) ?
Na1 Si1 O1 Hf1 4_676 . . . -63.9(3) ?
Na1 Si1 O1 Hf1 . . . . -43.5(2) ?
Na1 Si1 O2 Ba1 4_676 . . 1_565 -60.000000 ?
Na1 Si1 O2 Ba1 4_566 . . . -60.0 ?
Na1 Si1 O2 Ba1 4_676 . . 1_665 60.0 ?
Na1 Si1 O2 Ba1 4_666 . . 1_665 -60.0 ?
Na1 Si1 O2 Ba1 4_666 . . . 60.0 ?
Na1 Si1 O2 Ba1 4_666 . . 1_565 180.0 ?
Na1 Si1 O2 Ba1 4_566 . . 1_665 180.000000 ?
Na1 Si1 O2 Ba1 4_676 . . . 180.0 ?
Na1 Si1 O2 Ba1 4_566 . . 1_565 60.0 ?
Ba1 Si1 O1 Na1 . . . 4_566 -91.06(7) ?
Ba1 Si1 O1 Na1 . . . 4_666 77.38(5) ?
Ba1 Si1 O1 Na1 1_565 . . 4_666 155.97(4) ?
Ba1 Si1 O1 Na1 1_665 . . 4_566 -149.85(6) ?
Ba1 Si1 O1 Na1 1_565 . . 4_566 -12.46(9) ?
Ba1 Si1 O1 Na1 1_665 . . 4_666 18.58(9) ?
Ba1 Si1 O1 Ba1 1_565 . . . 78.60(6) ?
Ba1 Si1 O1 Ba1 1_665 . . . -58.80(9) ?
Ba1 Si1 O1 Hf1 1_565 . . . -156.1(2) ?
Ba1 Si1 O1 Hf1 . . . . 125.3(3) ?
Ba1 Si1 O1 Hf1 1_665 . . . 66.5(3) ?
Ba1 Si1 O2 Ba1 1_665 . . 1_565 -120.0 ?
Ba1 Si1 O2 Ba1 1_665 . . . 120.0 ?
Ba1 Si1 O2 Ba1 1_565 . . . -120.000000 ?
Ba1 Si1 O2 Ba1 . . . 1_565 120.0 ?
Ba1 Si1 O2 Ba1 . . . 1_665 -120.0 ?
Ba1 Si1 O2 Ba1 1_565 . . 1_665 120.0 ?
O1 Si1 O1 Na1 3_565 . . 4_666 -148.46(7) ?
O1 Si1 O1 Na1 3_565 . . 4_566 43.11(12) ?
O1 Si1 O1 Na1 2_665 . . 4_566 157.23(5) ?
O1 Si1 O1 Na1 2_665 . . 4_666 -34.34(9) ?
O1 Si1 O1 Ba1 3_565 . . . 134.17(9) ?
O1 Si1 O1 Ba1 2_665 . . . -111.72(10) ?
O1 Si1 O1 Hf1 3_565 . . . -100.56(19) ?
O1 Si1 O1 Hf1 2_665 . . . 13.6(3) ?
O1 Si1 O2 Ba1 3_565 . . 1_565 -10.14(6) ?
O1 Si1 O2 Ba1 2_665 . . 1_565 -130.14(6) ?
O1 Si1 O2 Ba1 3_565 . . . -130.14(6) ?
O1 Si1 O2 Ba1 . . . . -10.14(6) ?
O1 Si1 O2 Ba1 2_665 . . . 109.86(6) ?
O1 Si1 O2 Ba1 . . . 1_665 -130.14(6) ?
O1 Si1 O2 Ba1 2_665 . . 1_665 -10.14(6) ?
O1 Si1 O2 Ba1 3_565 . . 1_665 109.86(6) ?
O1 Si1 O2 Ba1 . . . 1_565 109.86(6) ?
O2 Si1 O1 Na1 . . . 4_566 -79.83(6) ?
O2 Si1 O1 Na1 . . . 4_666 88.60(4) ?
O2 Si1 O1 Ba1 . . . . 11.22(6) ?
O2 Si1 O1 Hf1 . . . . 136.5(2) ?