#------------------------------------------------------------------------------ #$Date: 2025-02-09 19:01:10 +0100 (Sun, 09 Feb 2025) $ #$Revision: 297647 $ #$URL: svn://www.crystallography.net/cod/cif/2/02/33/2023398.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_2023398 loop_ _publ_author_name 'Nuss, J\"urgen' 'M\"uhle, Claus' 'Hayama, Kyouhei' 'Abdolazimi, Vahideh' 'Takagi, Hidenori' _publ_section_title ; Tilting structures ininverseperovskites,M3TtO (M= Ca, Sr, Ba, Eu;Tt= Si, Ge, Sn, Pb) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials' _journal_page_first 300 _journal_page_last 312 _journal_paper_doi 10.1107/S2052520615006150 _journal_volume 71 _journal_year 2015 _chemical_formula_moiety 'Ca3 Si O' _chemical_formula_sum 'Ca3 O Si' _chemical_formula_weight 164.3 _space_group_IT_number 74 _space_group_name_Hall '-I 2c 2c' _space_group_name_H-M_alt 'I b m m' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-I 2c 2c' _symmetry_space_group_name_H-M 'I b m m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 6.6679(16) _cell_length_b 6.6679(16) _cell_length_c 9.430(2) _cell_measurement_reflns_used 502 _cell_measurement_temperature 295 _cell_measurement_theta_max 34.34 _cell_measurement_theta_min 4.32 _cell_volume 419.27(17) _computing_cell_refinement 'Bruker Suite (Bruker AXS, 2013)' _computing_data_collection 'Bruker Suite (Bruker AXS, 2013)' _computing_data_reduction 'Bruker Suite (Bruker AXS, 2013)' _computing_structure_refinement 'JANA2006 (Petricek, 2006)' _diffrn_ambient_temperature 295 _diffrn_measured_fraction_theta_full 0.98 _diffrn_measured_fraction_theta_max 0.94 _diffrn_measurement_device 'three-cycle diffractometer' _diffrn_measurement_device_type 'SMART APEX I, Bruker AXS' _diffrn_measurement_method \wscan _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0405 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 2722 _diffrn_reflns_theta_full 34.6 _diffrn_reflns_theta_max 35.38 _diffrn_reflns_theta_min 3.74 _exptl_absorpt_coefficient_mu 4.019 _exptl_absorpt_correction_T_max 0.273 _exptl_absorpt_correction_T_min 0.143 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; Sheldrick, G. M. (2012) SADABS - Bruker AXS area detector scaling and absorption, version 2012/1, University of G\"ottingen. Germany. ; _exptl_crystal_colour grey _exptl_crystal_density_diffrn 2.6033 _exptl_crystal_description block _exptl_crystal_F_000 328 _exptl_crystal_size_max 0.020 _exptl_crystal_size_mid 0.020 _exptl_crystal_size_min 0.010 _refine_diff_density_max 0.97 _refine_diff_density_min -1.19 _refine_ls_extinction_coef 109E2(5) _refine_ls_extinction_method 'B-C type 2 (Becker & Coppens, 1974)' _refine_ls_goodness_of_fit_ref 1.40 _refine_ls_number_constraints 0 _refine_ls_number_parameters 19 _refine_ls_number_reflns 1444 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1265 _refine_ls_R_factor_gt 0.0895 _refine_ls_shift/su_max 0.0006 _refine_ls_shift/su_mean 0.0002 _refine_ls_structure_factor_coef F _refine_ls_weighting_details w=1/(\s^2^(F)+0.0001F^2^) _refine_ls_weighting_scheme sigma _refine_ls_wR_factor_gt 0.0776 _refine_ls_wR_factor_ref 0.0866 _reflns_number_gt 991 _reflns_number_total 1444 _reflns_threshold_expression I>2\s(I) _cod_data_source_file dk5032sup1.cif _cod_data_source_block Ca3SiO_295K _cod_original_cell_volume 419.26(17) _cod_original_sg_symbol_Hall '-I -2xc;-2y;-2zc' _cod_original_formula_sum 'Ca3 O1 Si1' _cod_database_code 2023398 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z 4 x,-y,-z+1/2 5 -x,-y,-z 6 x,y,-z+1/2 7 x,-y,z 8 -x,y,z+1/2 9 x+1/2,y+1/2,z+1/2 10 -x+1/2,-y+1/2,z 11 -x+1/2,y+1/2,-z+1/2 12 x+1/2,-y+1/2,-z 13 -x+1/2,-y+1/2,-z+1/2 14 x+1/2,y+1/2,-z 15 x+1/2,-y+1/2,z+1/2 16 -x+1/2,y+1/2,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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Ca Ca1 -0.0182(10) 0 0.25 0.0287(17) Uani d . 1 . . Ca Ca2 0.25 0.25 0.01433(18) 0.0196(7) Uani d . 1 . . Si Si 0.5113(13) 0 0.25 0.0118(14) Uani d . 1 . . O O 0 0 0 0.0143(10) Uiso 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 _atom_site_aniso_type_symbol Ca1 0.028(3) 0.056(4) 0.0020(7) 0 0 0 Ca Ca2 0.0114(9) 0.0244(17) 0.0230(6) -0.0032(6) 0 0 Ca Si 0.008(3) 0.011(3) 0.0168(13) 0 0 0 Si loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Si 0.0817 0.0704 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' 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_2 _geom_angle_site_symmetry_3 _geom_angle Ca2 Ca1 Ca2 . . 9_445 173.88(17) Ca2 Ca1 Ca2 . . 3_555 60.11(2) Ca2 Ca1 Ca2 . . 11_545 114.46(19) Ca2 Ca1 Ca2 . . 5_555 90.02(3) Ca2 Ca1 Ca2 . . 13_555 84.54(11) Ca2 Ca1 Ca2 . . 7_555 60.60(7) Ca2 Ca1 Ca2 . . 15_455 119.71(3) Ca2 Ca1 Si . . 1_455 122.77(9) Ca2 Ca1 Si . . . 57.23(9) Ca2 Ca1 Si . . 10_545 119.80(14) Ca2 Ca1 Si . . 10_555 59.21(10) Ca2 Ca1 O . . . 45.61(6) Ca2 Ca1 O . . 2_555 130.08(18) Ca2 Ca1 Ca2 9_445 . 3_555 125.47(19) Ca2 Ca1 Ca2 9_445 . 11_545 60.11(2) Ca2 Ca1 Ca2 9_445 . 5_555 95.27(11) Ca2 Ca1 Ca2 9_445 . 13_555 90.02(3) Ca2 Ca1 Ca2 9_445 . 7_555 119.71(3) Ca2 Ca1 Ca2 9_445 . 15_455 59.23(6) Ca2 Ca1 Si 9_445 . 1_455 62.73(10) Ca2 Ca1 Si 9_445 . . 117.27(10) Ca2 Ca1 Si 9_445 . 10_545 60.81(9) Ca2 Ca1 Si 9_445 . 10_555 120.03(12) Ca2 Ca1 O 9_445 . . 139.59(15) Ca2 Ca1 O 9_445 . 2_555 44.41(5) Ca2 Ca1 Ca2 3_555 . 11_545 173.88(17) Ca2 Ca1 Ca2 3_555 . 5_555 59.23(6) Ca2 Ca1 Ca2 3_555 . 13_555 119.71(3) Ca2 Ca1 Ca2 3_555 . 7_555 90.02(3) Ca2 Ca1 Ca2 3_555 . 15_455 95.27(11) Ca2 Ca1 Si 3_555 . 1_455 62.73(10) Ca2 Ca1 Si 3_555 . . 117.27(10) Ca2 Ca1 Si 3_555 . 10_545 120.03(12) Ca2 Ca1 Si 3_555 . 10_555 60.81(9) Ca2 Ca1 O 3_555 . . 44.41(5) Ca2 Ca1 O 3_555 . 2_555 139.59(15) Ca2 Ca1 Ca2 11_545 . 5_555 119.71(3) Ca2 Ca1 Ca2 11_545 . 13_555 60.60(7) Ca2 Ca1 Ca2 11_545 . 7_555 84.54(11) Ca2 Ca1 Ca2 11_545 . 15_455 90.02(3) Ca2 Ca1 Si 11_545 . 1_455 122.77(9) Ca2 Ca1 Si 11_545 . . 57.23(9) Ca2 Ca1 Si 11_545 . 10_545 59.21(10) Ca2 Ca1 Si 11_545 . 10_555 119.80(14) Ca2 Ca1 O 11_545 . . 130.08(18) Ca2 Ca1 O 11_545 . 2_555 45.61(6) Ca2 Ca1 Ca2 5_555 . 13_555 173.88(17) Ca2 Ca1 Ca2 5_555 . 7_555 60.11(2) Ca2 Ca1 Ca2 5_555 . 15_455 125.47(19) Ca2 Ca1 Si 5_555 . 1_455 62.73(10) Ca2 Ca1 Si 5_555 . . 117.27(10) Ca2 Ca1 Si 5_555 . 10_545 60.81(9) Ca2 Ca1 Si 5_555 . 10_555 120.03(12) Ca2 Ca1 O 5_555 . . 44.41(5) Ca2 Ca1 O 5_555 . 2_555 139.59(15) Ca2 Ca1 Ca2 13_555 . 7_555 114.46(19) Ca2 Ca1 Ca2 13_555 . 15_455 60.11(2) Ca2 Ca1 Si 13_555 . 1_455 122.77(9) Ca2 Ca1 Si 13_555 . . 57.23(9) Ca2 Ca1 Si 13_555 . 10_545 119.80(14) Ca2 Ca1 Si 13_555 . 10_555 59.21(10) Ca2 Ca1 O 13_555 . . 130.08(18) Ca2 Ca1 O 13_555 . 2_555 45.61(6) Ca2 Ca1 Ca2 7_555 . 15_455 173.88(17) Ca2 Ca1 Si 7_555 . 1_455 122.77(9) Ca2 Ca1 Si 7_555 . . 57.23(9) Ca2 Ca1 Si 7_555 . 10_545 59.21(10) Ca2 Ca1 Si 7_555 . 10_555 119.80(14) Ca2 Ca1 O 7_555 . . 45.61(6) Ca2 Ca1 O 7_555 . 2_555 130.08(18) Ca2 Ca1 Si 15_455 . 1_455 62.73(10) Ca2 Ca1 Si 15_455 . . 117.27(10) Ca2 Ca1 Si 15_455 . 10_545 120.03(12) Ca2 Ca1 Si 15_455 . 10_555 60.81(9) Ca2 Ca1 O 15_455 . . 139.59(15) Ca2 Ca1 O 15_455 . 2_555 44.41(5) Si Ca1 Si 1_455 . . 180.0(5) Si Ca1 Si 1_455 . 10_545 90.79(19) Si Ca1 Si 1_455 . 10_555 90.79(19) Si Ca1 O 1_455 . . 92.95(15) Si Ca1 O 1_455 . 2_555 92.95(15) Si Ca1 Si . . 10_545 89.21(19) Si Ca1 Si . . 10_555 89.21(19) Si Ca1 O . . . 87.05(15) Si Ca1 O . . 2_555 87.05(15) Si Ca1 Si 10_545 . 10_555 178.4(3) Si Ca1 O 10_545 . . 89.959(11) Si Ca1 O 10_545 . 2_555 89.959(11) Si Ca1 O 10_555 . . 89.959(11) Si Ca1 O 10_555 . 2_555 89.959(11) O Ca1 O . . 2_555 174.1(3) Ca1 Ca2 Ca1 . . 9_554 173.88(13) Ca1 Ca2 Ca1 . . 2_554 89.98(8) Ca1 Ca2 Ca1 . . 10_555 95.46(9) Ca1 Ca2 Ca2 . . 3_555 60.98(10) Ca1 Ca2 Ca2 . . 3_655 126.43(10) Ca1 Ca2 Ca2 . . 7_555 59.70(4) Ca1 Ca2 Ca2 . . 7_565 120.30(5) Ca1 Ca2 Si . . . 64.87(16) Ca1 Ca2 Si . . 9_454 119.20(16) Ca1 Ca2 Si . . 2_654 119.99(6) Ca1 Ca2 Si . . 10_555 60.86(7) Ca1 Ca2 O . . . 45.59(5) Ca1 Ca2 O . . 10_555 140.97(8) Ca1 Ca2 Ca1 9_554 . 2_554 84.73(9) Ca1 Ca2 Ca1 9_554 . 10_555 89.98(8) Ca1 Ca2 Ca2 9_554 . 3_555 113.39(11) Ca1 Ca2 Ca2 9_554 . 3_655 58.91(10) Ca1 Ca2 Ca2 9_554 . 7_555 119.61(5) Ca1 Ca2 Ca2 9_554 . 7_565 60.39(4) Ca1 Ca2 Si 9_554 . . 120.56(16) Ca1 Ca2 Si 9_554 . 9_454 55.22(16) Ca1 Ca2 Si 9_554 . 2_654 59.03(5) Ca1 Ca2 Si 9_554 . 10_555 119.54(5) Ca1 Ca2 O 9_554 . . 129.05(8) Ca1 Ca2 O 9_554 . 10_555 44.39(6) Ca1 Ca2 Ca1 2_554 . 10_555 173.88(13) Ca1 Ca2 Ca2 2_554 . 3_555 58.91(10) Ca1 Ca2 Ca2 2_554 . 3_655 113.39(11) Ca1 Ca2 Ca2 2_554 . 7_555 60.39(4) Ca1 Ca2 Ca2 2_554 . 7_565 119.61(5) Ca1 Ca2 Si 2_554 . . 119.54(5) Ca1 Ca2 Si 2_554 . 9_454 59.03(5) Ca1 Ca2 Si 2_554 . 2_654 55.22(16) Ca1 Ca2 Si 2_554 . 10_555 120.56(16) Ca1 Ca2 O 2_554 . . 44.39(6) Ca1 Ca2 O 2_554 . 10_555 129.05(8) Ca1 Ca2 Ca2 10_555 . 3_555 126.43(10) Ca1 Ca2 Ca2 10_555 . 3_655 60.98(10) Ca1 Ca2 Ca2 10_555 . 7_555 120.30(5) Ca1 Ca2 Ca2 10_555 . 7_565 59.70(4) Ca1 Ca2 Si 10_555 . . 60.86(7) Ca1 Ca2 Si 10_555 . 9_454 119.99(6) Ca1 Ca2 Si 10_555 . 2_654 119.20(16) Ca1 Ca2 Si 10_555 . 10_555 64.87(16) Ca1 Ca2 O 10_555 . . 140.97(8) Ca1 Ca2 O 10_555 . 10_555 45.59(5) Ca2 Ca2 Ca2 3_555 . 3_655 170.73(7) Ca2 Ca2 Ca2 3_555 . 7_555 90.000(3) Ca2 Ca2 Ca2 3_555 . 7_565 90.000(3) Ca2 Ca2 Si 3_555 . . 125.76(14) Ca2 Ca2 Si 3_555 . 9_454 58.22(13) Ca2 Ca2 Si 3_555 . 2_654 114.08(14) Ca2 Ca2 Si 3_555 . 10_555 61.65(13) Ca2 Ca2 O 3_555 . . 44.906(10) Ca2 Ca2 O 3_555 . 10_555 134.348(16) Ca2 Ca2 Ca2 3_655 . 7_555 90.000(3) Ca2 Ca2 Ca2 3_655 . 7_565 90.000(3) Ca2 Ca2 Si 3_655 . . 61.65(13) Ca2 Ca2 Si 3_655 . 9_454 114.08(14) Ca2 Ca2 Si 3_655 . 2_654 58.22(13) Ca2 Ca2 Si 3_655 . 10_555 125.76(14) Ca2 Ca2 O 3_655 . . 134.348(16) Ca2 Ca2 O 3_655 . 10_555 44.906(10) Ca2 Ca2 Ca2 7_555 . 7_565 180.0(5) Ca2 Ca2 Si 7_555 . . 59.45(5) Ca2 Ca2 Si 7_555 . 9_454 119.41(6) Ca2 Ca2 Si 7_555 . 2_654 60.59(5) Ca2 Ca2 Si 7_555 . 10_555 120.55(6) Ca2 Ca2 O 7_555 . . 45.094(10) Ca2 Ca2 O 7_555 . 10_555 134.906(11) Ca2 Ca2 Si 7_565 . . 120.55(6) Ca2 Ca2 Si 7_565 . 9_454 60.59(5) Ca2 Ca2 Si 7_565 . 2_654 119.41(6) Ca2 Ca2 Si 7_565 . 10_555 59.45(5) Ca2 Ca2 O 7_565 . . 134.906(11) Ca2 Ca2 O 7_565 . 10_555 45.094(10) Si Ca2 Si . . 9_454 175.07(16) Si Ca2 Si . . 2_654 89.94(11) Si Ca2 Si . . 10_555 94.67(12) Si Ca2 O . . . 93.15(11) Si Ca2 O . . 10_555 91.29(11) Si Ca2 Si 9_454 . 2_654 85.51(11) Si Ca2 Si 9_454 . 10_555 89.94(11) Si Ca2 O 9_454 . . 88.49(11) Si Ca2 O 9_454 . 10_555 86.69(11) Si Ca2 Si 2_654 . 10_555 175.07(16) Si Ca2 O 2_654 . . 86.69(11) Si Ca2 O 2_654 . 10_555 88.49(11) Si Ca2 O 10_555 . . 91.29(11) Si Ca2 O 10_555 . 10_555 93.15(11) O Ca2 O . . 10_555 173.44(8) Ca1 Si Ca1 . . 1_655 180.0(5) Ca1 Si Ca1 . . 10_545 90.79(19) Ca1 Si Ca1 . . 10_555 90.79(19) Ca1 Si Ca2 . . . 57.90(13) Ca1 Si Ca2 . . 9_545 117.96(13) Ca1 Si Ca2 . . 3_655 117.96(13) Ca1 Si Ca2 . . 11_545 57.90(13) Ca1 Si Ca2 . . 5_655 117.96(13) Ca1 Si Ca2 . . 13_555 57.90(13) Ca1 Si Ca2 . . 7_555 57.90(13) Ca1 Si Ca2 . . 15_555 117.96(13) Ca1 Si Ca1 1_655 . 10_545 89.21(19) Ca1 Si Ca1 1_655 . 10_555 89.21(19) Ca1 Si Ca2 1_655 . . 122.10(13) Ca1 Si Ca2 1_655 . 9_545 62.04(13) Ca1 Si Ca2 1_655 . 3_655 62.04(13) Ca1 Si Ca2 1_655 . 11_545 122.10(13) Ca1 Si Ca2 1_655 . 5_655 62.04(13) Ca1 Si Ca2 1_655 . 13_555 122.10(13) Ca1 Si Ca2 1_655 . 7_555 122.10(13) Ca1 Si Ca2 1_655 . 15_555 62.04(13) Ca1 Si Ca1 10_545 . 10_555 178.4(3) Ca1 Si Ca2 10_545 . . 121.04(15) Ca1 Si Ca2 10_545 . 9_545 60.17(7) Ca1 Si Ca2 10_545 . 3_655 118.98(14) Ca1 Si Ca2 10_545 . 11_545 59.94(8) Ca1 Si Ca2 10_545 . 5_655 60.17(7) Ca1 Si Ca2 10_545 . 13_555 121.04(15) Ca1 Si Ca2 10_545 . 7_555 59.94(8) Ca1 Si Ca2 10_545 . 15_555 118.98(14) Ca1 Si Ca2 10_555 . . 59.94(8) Ca1 Si Ca2 10_555 . 9_545 118.98(14) Ca1 Si Ca2 10_555 . 3_655 60.17(7) Ca1 Si Ca2 10_555 . 11_545 121.04(15) Ca1 Si Ca2 10_555 . 5_655 118.98(14) Ca1 Si Ca2 10_555 . 13_555 59.94(8) Ca1 Si Ca2 10_555 . 7_555 121.04(15) Ca1 Si Ca2 10_555 . 15_555 60.17(7) Ca2 Si Ca2 . . 9_545 175.1(2) Ca2 Si Ca2 . . 3_655 60.13(2) Ca2 Si Ca2 . . 11_545 115.8(3) Ca2 Si Ca2 . . 5_655 90.06(3) Ca2 Si Ca2 . . 13_555 85.33(15) Ca2 Si Ca2 . . 7_555 61.11(10) Ca2 Si Ca2 . . 15_555 119.81(3) Ca2 Si Ca2 9_545 . 3_655 124.1(3) Ca2 Si Ca2 9_545 . 11_545 60.13(2) Ca2 Si Ca2 9_545 . 5_655 94.49(15) Ca2 Si Ca2 9_545 . 13_555 90.06(3) Ca2 Si Ca2 9_545 . 7_555 119.81(3) Ca2 Si Ca2 9_545 . 15_555 58.82(8) Ca2 Si Ca2 3_655 . 11_545 175.1(2) Ca2 Si Ca2 3_655 . 5_655 58.82(8) Ca2 Si Ca2 3_655 . 13_555 119.81(3) Ca2 Si Ca2 3_655 . 7_555 90.06(3) Ca2 Si Ca2 3_655 . 15_555 94.49(15) Ca2 Si Ca2 11_545 . 5_655 119.81(3) Ca2 Si Ca2 11_545 . 13_555 61.11(10) Ca2 Si Ca2 11_545 . 7_555 85.33(15) Ca2 Si Ca2 11_545 . 15_555 90.06(3) Ca2 Si Ca2 5_655 . 13_555 175.1(2) Ca2 Si Ca2 5_655 . 7_555 60.13(2) Ca2 Si Ca2 5_655 . 15_555 124.1(3) Ca2 Si Ca2 13_555 . 7_555 115.8(3) Ca2 Si Ca2 13_555 . 15_555 60.13(2) Ca2 Si Ca2 7_555 . 15_555 175.1(2) Ca1 O Ca1 . . 2_554 180.0(5) Ca1 O Ca2 . . . 88.81(12) Ca1 O Ca2 . . 3_555 91.19(12) Ca1 O Ca2 . . 5_555 91.19(12) Ca1 O Ca2 . . 7_555 88.81(12) Ca1 O Ca2 2_554 . . 91.19(12) Ca1 O Ca2 2_554 . 3_555 88.81(12) Ca1 O Ca2 2_554 . 5_555 88.81(12) Ca1 O Ca2 2_554 . 7_555 91.19(12) Ca2 O Ca2 . . 3_555 90.19(2) Ca2 O Ca2 . . 5_555 180.0(5) Ca2 O Ca2 . . 7_555 89.81(2) Ca2 O Ca2 3_555 . 5_555 89.81(2) Ca2 O Ca2 3_555 . 7_555 180.0(5) Ca2 O Ca2 5_555 . 7_555 90.19(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance Ca1 Ca2 . . 3.304(4) Ca1 Ca2 . 9_445 3.373(3) Ca1 Ca2 . 3_555 3.373(3) Ca1 Ca2 . 11_545 3.304(4) Ca1 Ca2 . 5_555 3.373(3) Ca1 Ca2 . 13_555 3.304(4) Ca1 Ca2 . 7_555 3.304(4) Ca1 Ca2 . 15_455 3.373(3) Ca1 Si . 1_455 3.137(11) Ca1 Si . . 3.531(11) Ca1 Si . 10_545 3.3343(16) Ca1 Si . 10_555 3.3343(16) Ca1 O . . 2.3606(11) Ca1 O . 2_555 2.3606(11) Ca2 Ca2 . 3_555 3.3449(16) Ca2 Ca2 . 3_655 3.3449(16) Ca2 Ca2 . 7_555 3.3340(16) Ca2 Ca2 . 7_565 3.3340(16) Ca2 Si . . 3.279(5) Ca2 Si . 9_454 3.395(4) Ca2 Si . 2_654 3.395(4) Ca2 Si . 10_555 3.279(5) Ca2 O . . 2.3613(8) Ca2 O . 10_555 2.3613(8)