#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/4/4000192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4000192
_journal_name_full 'Chemistry of Materials'
_journal_year    2002
_publ_section_title
;
Synthesis, Crystal Structure and
Oxide Ion Conductivity in Bi4.6Ca1.1VO10.5
;
_chemical_formula_sum             ' Bi4.6 Ca1.1 O10.50 V1 '
_chemical_formula_moiety          ' Bi4.6 Ca1.1 O10.50 V1 '
_symmetry_cell_setting            'Orthorhombic '
_symmetry_space_group_name_H-M    'P n n m '
_cell_length_a                    11.930(2)
_cell_length_b                    16.030(3)
_cell_length_c                    11.500(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2199.2(3)
loop_
 _symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,-z'
 '-x+1/2,y+1/2,z+1/2'
 'x+1/2,-y+1/2,-z+1/2'
 'x+1/2,-y+1/2,z+1/2'
 '-x+1/2,y+1/2,-z+1/2'
 '-x,-y,z'
 'x,y,-z'
_chemical_formula_weight           1237.92
_cell_measurement_temperature      100(1)
_cell_formula_units_Z                    8
_exptl_crystal_description        ' prism '
_exptl_crystal_colour             ' yellow '
_exptl_crystal_size_min           0.05
_exptl_crystal_size_mid           0.10
_exptl_crystal_size_max           0.18
_exptl_crystal_density_diffrn     7.477
_exptl_absorpt_coefficient_mu     22.12
_diffrn_ambient_temperature        100(1)
_diffrn_reflns_number             7156
_reflns_number_total              2268
_diffrn_reflns_av_R_equivalents   2.14
_diffrn_measured_fraction_theta_max 0.899
_reflns_number_gt                 2198
_diffrn_reflns_theta_min          2.46
_diffrn_reflns_theta_max          27.48
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        14
_reflns_limit_h_min               0
_reflns_limit_h_max               15
_reflns_limit_k_min               0
_reflns_limit_k_max               20
_reflns_limit_l_min               0
_reflns_limit_l_max               14
_refine_diff_density_min          -8.45
_refine_diff_density_max          5.49
_reflns_threshold_expression      >3.00\s(I)
_refine_ls_number_reflns          2198
_refine_ls_number_parameters      186
_refine_ls_R_factor_gt            0.0767
_refine_ls_wR_factor_ref          0.0911
_refine_ls_goodness_of_fit_ref    1.0236
_refine_ls_shift/su_max           0.183492
_refine_ls_structure_factor_coef  F
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, Carruthers & Watkin , 1979,
0.312    0.242    0.332E-01
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
BI1 BI 0.81916(8) 0.49828(5) 0.33610(6) 0.0202 1.000(6) Uani
CA1 CA 0.81916(8) 0.49828(5) 0.33610(6) 0.0202 -0.000(6) Uani
BI2 BI 0.65582(7) 0.67179(5) 0.16368(6) 0.0169 0.958(5) Uani
CA2 CA 0.65582(7) 0.67179(5) 0.16368(6) 0.0169 0.042(5) Uani
BI3 BI 0.49500(5) 0.83689(4) 0.33962(6) 0.0107 1.000(5) Uani
CA3 CA 0.49500(5) 0.83689(4) 0.33962(6) 0.0107 -0.000(5) Uani
BI4 BI 0.34171(6) 0.66694(4) -0.17865(7) 0.0164 0.981(5) Uani
CA4 CA 0.34171(6) 0.66694(4) -0.17865(7) 0.0164 0.019(5) Uani
BI5 BI 0.500000 0.500000 0.000000 0.0310 0.449(12) Uani
CA5 CA 0.500000 0.500000 0.000000 0.0310 0.551(12) Uani
BI6 BI 0.6653(1) 0.65695(9) 0.500000 0.0337 0.832(7) Uani
CA6 CA 0.6653(1) 0.65695(9) 0.500000 0.0337 0.168(7) Uani
BI7 BI 0.6492(3) 0.33617(18) 0.500000 0.0325 0.291(9) Uani
CA7 CA 0.6492(3) 0.33617(18) 0.500000 0.0325 0.709(9) Uani
BI8 BI -0.000000 0.000000 0.1683(3) 0.0252 0.102(9) Uani
CA8 CA -0.000000 0.000000 0.1683(3) 0.0252 0.898(9) Uani
V9 V 0.8112(5) 0.4991(3) 0.0000 0.0199 1.0000 Uani
V10 V 0.5118(4) 0.8398(3) 0.0000 0.0193 1.0000 Uani
O1 O 0.1813(12) 0.0845(9) 0.1787(11) 0.0299 1.0000 Uani
O2 O 0.7459(14) 0.0218(14) 0.0000 0.0288 1.0000 Uani
O3 O 0.982(2) 0.2742(12) 0.0000 0.0349 1.0000 Uani
O4 O 0.9788(17) 0.0923(13) 0.0000 0.0323 1.0000 Uani
O5 O 0.1381(17) 0.2511(13) 0.1799(13) 0.0543 1.0000 Uani
O6 O 0.7982(19) 0.095(1) 0.1939(12) 0.0493 1.0000 Uani
O7 O 0.8752(18) 0.2513(17) 0.2043(17) 0.0759 1.0000 Uani
O8 O 0.4992(13) 0.4022(17) 0.163(2) 0.0665 1.0000 Uani
O910 O 0.149(5) 0.3978(11) 0.0000 0.112(8) 0.5000 Uiso
O911 O 0.082(4) 0.428(3) 0.0000 0.112(8) 0.5000 Uiso
O920 O 0.3327(6) 0.507(4) 0.0000 0.112(8) 0.5000 Uiso
O921 O 0.316(3) 0.450(4) 0.0000 0.112(8) 0.5000 Uiso
O930 O 0.863(3) 0.4506(16) 0.1222(7) 0.112(8) 0.5000 Uiso
O931 O 0.821(3) 0.4376(8) 0.1221(7) 0.112(8) 0.5000 Uiso
O1010 O 0.493(5) 0.2674(3) 0.0000 0.112(8) 0.5000 Uiso
O1011 O 0.359(2) 0.208(3) 0.0000 0.112(8) 0.5000 Uiso
O1020 O 0.3507(16) 0.128(4) 0.0000 0.112(8) 0.5000 Uiso
O1021 O 0.470(5) 0.0537(6) 0.0000 0.112(8) 0.5000 Uiso
O1030 O 0.554(2) 0.1227(19) 0.1221(7) 0.112(8) 0.5000 Uiso
O1031 O 0.5617(17) 0.189(2) 0.1222(7) 0.112(8) 0.5000 Uiso