B-IncStrDB

#\#CIF_1.0
################################################################################
#                                                                              #
#                 This CIF is a part of the B-IncStrDB                         #
#              (Bilbao Incommensurate Structures Database)                     #
#                  http://www.cryst.ehu.eus/bincstrdb/                         #
#                                                                              #
#   Please note that the structure of the CIF file may differ from the one     #
#   deposited, as it may have been modified to comply with the standard. The   #
#   file has been validated against official dictionaries as well as local     #
#   dictionaries including non-standard data names used by SHELXL (Sheldrick,  #
#   G. M. (2008). Acta Cryst. A 64, 112-122) and JANA (Petricek, V., Dusek, M. #
#   and Palatinus, L. (2014), Z. Kristallogr. 229, 345-352).                   #
#                                                                              #
#   For comments and/or criticisms, please e-mail to administrador-bcs@ehu.es  #
#                                                                              #
################################################################################
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section B. It has been peer reviewed under the auspices  #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary may be obtained from        #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.4.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
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##############################################################################

data_global
_audit_creation_method     'Jana2006 Version : 19/12/2008'
_journal_date_recd_electronic     2008-11-13
_journal_date_accepted     2009-06-02
_journal_name_full     'Acta Crystallographica, Section B'
_journal_year     2009
_journal_volume     65
_journal_issue      4
_journal_page_first     416
_journal_page_last     425
_journal_paper_doi  https://doi.org/10.1107/S0108768109020898
_journal_paper_category     FA
_journal_coeditor_code     BP5019
_publ_contact_author_name     'Roussel, Pascal'
_publ_contact_author_address
;Unite de Catalyse et de Chimie du Solide
CNRS UMR 8181 (Equipe de Chimie du Solide)
ENSCL
USTL-59655 Villeneuve D'Ascq CEDEX
France
;
_publ_contact_author_email     pascal.roussel@ensc-lille.fr
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;The incommensurately modulated crystal structure of \b-Pb~2~BiVO~6~: interpretation of the phase transition \a \\rightarrow \b \\rightarrow \d and 
conduction properties of related materials
;
_publ_section_title_footnote     .
loop_
    _publ_author_name
    _publ_author_address
    'Roussel, Pascal'
;Unite de Catalyse et de Chimie du Solide
CNRS UMR 8181 (Equipe de Chimie du Solide)
ENSCL
USTL-59655 Villeneuve D'Ascq CEDEX
France
;
    'Labidi, Olfa'
;Unite de Catalyse et de Chimie du Solide
CNRS UMR 8181 (Equipe de Chimie du Solide)
ENSCL
USTL-59655 Villeneuve D'Ascq CEDEX
France
Institute of Physics
ASCR v.v.i.
Na Slovance 2
182 21 Praha 8
Czech Republic
;
    'Huve, Marielle'
;Unite de Catalyse et de Chimie du Solide
CNRS UMR 8181 (Equipe de Chimie du Solide)
ENSCL
USTL-59655 Villeneuve D'Ascq CEDEX
France
;
    'Drache, Michel'
;Unite de Catalyse et de Chimie du Solide
CNRS UMR 8181 (Equipe de Chimie du Solide)
ENSCL
USTL-59655 Villeneuve D'Ascq CEDEX
France
;
    'Wignacourta, Jean-Pierre'
;Unite de Catalyse et de Chimie du Solide
CNRS UMR 8181 (Equipe de Chimie du Solide)
ENSCL
USTL-59655 Villeneuve D'Ascq CEDEX
France
;
    'Petricek, Vaclav'
;Institute of Physics
ASCR v.v.i.
Na Slovance 2
182 21 Praha 8
Czech Republic    
;

data_I

_chemical_name_common     ?
_chemical_formula_moiety     ?
_chemical_formula_sum     'Bi1 O6 Pb2 V1'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac     ?
_chemical_formula_weight     770.3
_chemical_melting_point     ?
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt    'P 1 21/m 1'
_space_group_name_Hall     '-P 2yb'
_space_group_ssg_name_IT     'P 21/m (0 \b 0) s 0'
loop_
    _space_group_symop_ssg_id
    _space_group_symop_ssg_operation_algebraic
    1 x1,x2,x3,x4
    2 -x1,x2+1/2,-x3,x4+1/2
    3 -x1,-x2,-x3,-x4
    4 x1,-x2+1/2,x3,-x4+1/2
_cell_length_a     15.0501(5)
_cell_length_b     5.9011(3)
_cell_length_c     7.5322(5)
_cell_angle_alpha     90
_cell_angle_beta     101.57(2)
_cell_angle_gamma     90
_cell_volume     655.37(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min     ?
_cell_measurement_theta_max     ?
_cell_measurement_temperature     298

_cell_modulation_dimension     1
loop_
    _cell_wave_vector_seq_id
    _cell_wave_vector_x
    _cell_wave_vector_y
    _cell_wave_vector_z
    1 0.00000 0.2338(3) 0.00000
    
_exptl_crystal_type_of_structure mod
_exptl_crystal_description     Platelet
_exptl_crystal_colour     black
_exptl_crystal_size_max     0.210
_exptl_crystal_size_mid     0.120
_exptl_crystal_size_min     0.05
_exptl_crystal_size_rad     ?
_exptl_crystal_density_diffrn     7.8044
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_exptl_crystal_F_000     1272
_exptl_absorpt_coefficient_mu     81.173
_exptl_absorpt_correction_type     analytical
_exptl_absorpt_process_details     'Sadabs (Sheldrick 2004)'
_exptl_absorpt_correction_T_min     0.3005
_exptl_absorpt_correction_T_max     1
_exptl_special_details     ?
_diffrn_ambient_temperature     293
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source     'X-ray tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker CCD'
_diffrn_measurement_device     'four-cycle diffractometer'
_diffrn_measurement_method     '\w-scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     110335
_diffrn_reflns_av_R_equivalents     0.1518
_diffrn_reflns_av_unetI/netI     0.3106
_diffrn_reflns_theta_min     1.38
_diffrn_reflns_theta_max     40.31
_diffrn_reflns_theta_full     23.56
_diffrn_measured_fraction_theta_max     ?
_diffrn_measured_fraction_theta_full     0.98
_diffrn_reflns_limit_h_min     -25
_diffrn_reflns_limit_h_max     27
_diffrn_reflns_limit_k_min     -11
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -13
_diffrn_reflns_limit_l_max     13
_diffrn_reflns_reduction_process     ?
_diffrn_reflns_limit_index_m_1_max     2
_diffrn_reflns_limit_index_m_1_min     -2

_reflns_number_total     24247
_reflns_number_gt     4097
_reflns_threshold_expression     'I>3\s(I)'
_refine_ls_structure_factor_coef     F
_refine_ls_R_factor_all     0.0362
_refine_ls_R_factor_gt     0.0362
_refine_ls_wR_factor_gt     0.0321
_refine_ls_wR_factor_ref     0.0321
_refine_ls_goodness_of_fit_ref     1.07
_refine_ls_restrained_S_all     ?
_refine_ls_number_reflns     4097
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_number_constraints     1
_refine_ls_hydrogen_treatment     ?
_refine_ls_weighting_scheme     sigma
_refine_ls_weighting_details     'w=1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_shift/su_max     0.0000
_refine_ls_shift/su_mean     0.0000
_refine_diff_density_max     3.44
_refine_diff_density_min     -6.04
_refine_ls_extinction_method     'none'
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     ?
_refine_ls_abs_structure_Flack     ?
_refine_ls_abs_structure_Rogers     ?
loop_
    _atom_type_symbol
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    Pb -3.394 10.111 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    Bi -4.108 10.257 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    V 0.301 0.529 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
    O 0.011 0.006 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
_computing_data_collection     'KM4B8 (Kuma Diffraction Ltd., 1996)'
_computing_cell_refinement     'KM4B8 (Kuma Diffraction Ltd., 1996)'
_computing_data_reduction     'Jana2000 (Petricek & Dusek, 2000)'
_computing_structure_solution     'SIR97 (Altomare et al., 1997)'
_computing_structure_refinement
                                  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_molecular_graphics     'Diamond (Brandenburg, 1999)'
_computing_publication_material
                                  'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
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_posn
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Bi Bi1 0.80070(4) 0.25 0.42521(7) 0.02056(19) Uani d . 1 . .
    Bi Bi2 0.71083(4) 0.75 0.64948(8) 0.01813(19) Uani d . 1 . .
    Pb Pb1 0.95280(4) 0.75 0.70209(9) 0.0196(2) Uani d . 1 . .
    Pb Pb2 0.55636(4) 0.25 0.37273(8) 0.01834(19) Uani d . 1 . .
    Pb Pb3 0.84761(5) 0.25 0.91902(8) 0.0207(2) Uani d . 1 . .
    Pb Pb4 0.64789(4) 0.75 0.15756(8) 0.0254(2) Uani d . 1 . .
    O O1 0.6787(4) 0.5092(13) 0.4078(8) 0.025(3) Uani d . 1 . .
    O O2 0.8346(4) 0.9943(14) 0.6793(9) 0.026(3) Uani d . 1 . .
    V V1a 0.59555(16) 0.2348(10) 0.8701(3) 0.0171(9) Uani d . 0.5 . .
    O O11a 0.5883(7) 0.233(4) 1.0878(16) 0.031(4) Uiso d . 0.5 . .
    O O12a 0.6925(9) 0.340(3) 0.8386(19) 0.048(5) Uiso d . 0.5 . .
    O O13a 0.5895(11) -0.017(3) 0.778(2) 0.041(5) Uiso d . 0.5 . .
    O O14a 0.5093(9) 0.381(3) 0.7476(18) 0.035(4) Uiso d . 0.5 . .
    V V2a 0.1185(4) 0.25 0.8139(8) 0.0197(13) Uani d . 0.5 . .
    O O21a 0.0348(13) 0.25 0.928(3) 0.051(4) Uiso d . 0.5 . .
    O O22a 0.0827(13) 0.25 0.595(2) 0.059(5) Uiso d . 0.5 . .
    O O23a 0.1894(7) 0.4721(14) 0.8728(19) 0.041(3) Uiso d . 0.5 . .
    V V2b 0.1004(4) 0.25 0.7768(8) 0.0197(13) Uani d . 0.5 . .
    O O21b 0.0455(13) 0.25 0.947(3) 0.051(4) Uiso d . 0.5 . .
    O O22b 0.2104(11) 0.25 0.844(3) 0.059(5) Uiso d . 0.5 . .
    O O23b 0.0695(9) 0.0279(14) 0.6357(15) 0.041(3) Uiso d . 0.5 . .
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
    Bi1 0.0194(3) 0.0219(3) 0.0200(3) 0 0.0029(2) 0 Bi
    Bi2 0.0166(3) 0.0161(3) 0.0215(3) 0 0.0032(2) 0 Bi
    Pb1 0.0152(3) 0.0216(4) 0.0214(3) 0 0.0021(2) 0 Pb
    Pb2 0.0168(3) 0.0201(3) 0.0179(3) 0 0.0030(2) 0 Pb
    Pb3 0.0245(4) 0.0198(3) 0.0169(3) 0 0.0019(3) 0 Pb
    Pb4 0.0235(3) 0.0310(4) 0.0209(3) 0 0.0023(2) 0 Pb
    O1 0.028(4) 0.017(4) 0.028(5) -0.004(4) -0.001(3) -0.003(4) O
    O2 0.026(4) 0.027(4) 0.024(5) -0.004(3) 0.001(3) -0.002(4) O
    V1a 0.0165(13) 0.0183(18) 0.0167(16) -0.0011(16) 0.0043(11) 0.0015(18) V
    V2a 0.027(2) 0.0155(15) 0.017(2) 0 0.0071(17) 0 V
    V2b 0.017(2) 0.0155(15) 0.027(2) 0 0.0073(17) 0 V
loop_
    _atom_site_Fourier_wave_vector_seq_id
    _atom_site_Fourier_wave_vector_x
    _atom_site_Fourier_wave_vector_y
    _atom_site_Fourier_wave_vector_z
    1 0.00000 0.2338 0.00000
    
loop_
    _atom_site_displace_Fourier_id
    _atom_site_displace_Fourier_atom_site_label
    _atom_site_displace_Fourier_axis
    _atom_site_displace_Fourier_wave_vector_seq_id
    Bi1x1  Bi1  x 1
    Bi1y1  Bi1  y 1
    Bi1z1  Bi1  z 1
    Bi2x1  Bi2  x 1
    Bi2y1  Bi2  y 1
    Bi2z1  Bi2  z 1
    Pb1x1  Pb1  x 1
    Pb1y1  Pb1  y 1
    Pb1z1  Pb1  z 1
    Pb2x1  Pb2  x 1
    Pb2y1  Pb2  y 1
    Pb2z1  Pb2  z 1
    Pb3x1  Pb3  x 1
    Pb3y1  Pb3  y 1
    Pb3z1  Pb3  z 1
    Pb4x1  Pb4  x 1
    Pb4y1  Pb4  y 1
    Pb4z1  Pb4  z 1
    O1x1   O1   x 1
    O1y1   O1   y 1
    O1z1   O1   z 1
    O2x1   O2   x 1
    O2y1   O2   y 1
    O2z1   O2   z 1
    V1ax1  V1a  x 1
    V1ay1  V1a  y 1
    V1az1  V1a  z 1
    O11ax1 O11a x 1
    O11ay1 O11a y 1
    O11az1 O11a z 1
    O12ax1 O12a x 1
    O12ay1 O12a y 1
    O12az1 O12a z 1
    O13ax1 O13a x 1
    O13ay1 O13a y 1
    O13az1 O13a z 1
    O14ax1 O14a x 1
    O14ay1 O14a y 1
    O14az1 O14a z 1
    V2ax1  V2a  x 1
    V2ay1  V2a  y 1
    V2az1  V2a  z 1
    O21ax1 O21a x 1
    O21ay1 O21a y 1
    O21az1 O21a z 1
    O22ax1 O22a x 1
    O22ay1 O22a y 1
    O22az1 O22a z 1
    O23ax1 O23a x 1
    O23ay1 O23a y 1
    O23az1 O23a z 1
    V2bx1  V2b  x 1
    V2by1  V2b  y 1
    V2bz1  V2b  z 1
    O21bx1 O21b x 1
    O21by1 O21b y 1
    O21bz1 O21b z 1
    O22bx1 O22b x 1
    O22by1 O22b y 1
    O22bz1 O22b z 1
    O23bx1 O23b x 1
    O23by1 O23b y 1
    O23bz1 O23b z 1

loop_
    _atom_site_displace_Fourier_param_id
    _atom_site_displace_Fourier_param_cos
    _atom_site_displace_Fourier_param_sin
    Bi1x1  0 0.00481(8)
    Bi1y1  0.0126(2) 0
    Bi1z1  0 0.00519(16)
    Bi2x1  0 0.00413(8)
    Bi2y1  0.01946(18) 0
    Bi2z1  0 0.00345(16)
    Pb1x1  0 0.00458(8)
    Pb1y1  -0.04752(18) 0
    Pb1z1  0 0.01444(16)
    Pb2x1  0 0.00244(7)
    Pb2y1  0.03212(17) 0
    Pb2z1  0 -0.01358(14)
    Pb3x1  0 0.01381(7)
    Pb3y1  -0.03633(17) 0
    Pb3z1  0 0.00421(15)
    Pb4x1  0 0.00532(8)
    Pb4y1  0.03296(18) 0
    Pb4z1  0 -0.00411(16)
    O1x1   0.0060(8) 0.0053(8)
    O1y1   0.0503(17) -0.014(2)
    O1z1   -0.0051(17) 0.0000(16)
    O2x1   0.0061(8) 0.0094(7)
    O2y1   -0.0363(17) -0.001(2)
    O2z1   -0.0222(17) 0.0076(14)
    V1ax1  -0.0002(6) 0.0036(2)
    V1ay1  0.0005(18) 0.0128(17)
    V1az1  -0.0011(10) -0.0179(4)
    O11ax1 0.0026(12) 0.0016(7)
    O11ay1 0.058(3) -0.009(3)
    O11az1 0.0007(13) -0.0191(6)
    O12ax1 0.0016(8) 0.0115(5)
    O12ay1 -0.034(3) -0.022(3)
    O12az1 -0.022(2) -0.0043(15)
    O13ax1 -0.0081(13) -0.0133(9)
    O13ay1 -0.021(2) 0.025(2)
    O13az1 0.036(2) -0.042(2)
    O14ax1 0.0025(10) 0.0146(7)
    O14ay1 -0.008(3) 0.060(3)
    O14az1 -0.019(2) -0.0062(17)
    V2ax1  0 0.0036(10)
    V2ay1  0.0189(14) 0
    V2az1  0 0.005(2)
    O21ax1 0 0.0110(14)
    O21ay1 -0.008(3) 0
    O21az1 0 0.024(4)
    O22ax1 0 -0.007(2)
    O22ay1 0.086(3) 0
    O22az1 0 0.008(3)
    O23ax1 0.0069(9) 0.0051(12)
    O23ay1 -0.004(2) 0
    O23az1 0.0431(19) -0.008(3)
    V2bx1  0 -0.0099(8)
    V2by1  -0.0024(15) 0
    V2bz1  0 -0.0146(19)
    O21bx1 0 0.0029(16)
    O21by1 0.029(3) 0
    O21bz1 0 0.005(3)
    O22bx1 0 -0.0084(10)
    O22by1 -0.029(4) 0
    O22bz1 0 -0.042(4)
    O23bx1 -0.0093(11) -0.0185(14)
    O23by1 -0.006(3) 0
    O23bz1 0.009(2) -0.010(2)

loop_
    _atom_site_U_Fourier_id
    _atom_site_U_Fourier_atom_site_label
    _atom_site_U_Fourier_tens_elem
    _atom_site_U_Fourier_wave_vector_seq_id
    Bi1U111 Bi1 U11 1
    Bi1U221 Bi1 U22 1
    Bi1U331 Bi1 U33 1
    Bi1U121 Bi1 U12 1
    Bi1U131 Bi1 U13 1
    Bi1U231 Bi1 U23 1
    Bi2U111 Bi2 U11 1
    Bi2U221 Bi2 U22 1
    Bi2U331 Bi2 U33 1
    Bi2U121 Bi2 U12 1
    Bi2U131 Bi2 U13 1
    Bi2U231 Bi2 U23 1
    Pb1U111 Pb1 U11 1
    Pb1U221 Pb1 U22 1
    Pb1U331 Pb1 U33 1
    Pb1U121 Pb1 U12 1
    Pb1U131 Pb1 U13 1
    Pb1U231 Pb1 U23 1
    Pb2U111 Pb2 U11 1
    Pb2U221 Pb2 U22 1
    Pb2U331 Pb2 U33 1
    Pb2U121 Pb2 U12 1
    Pb2U131 Pb2 U13 1
    Pb2U231 Pb2 U23 1
    Pb3U111 Pb3 U11 1
    Pb3U221 Pb3 U22 1
    Pb3U331 Pb3 U33 1
    Pb3U121 Pb3 U12 1
    Pb3U131 Pb3 U13 1
    Pb3U231 Pb3 U23 1
    Pb4U111 Pb4 U11 1
    Pb4U221 Pb4 U22 1
    Pb4U331 Pb4 U33 1
    Pb4U121 Pb4 U12 1
    Pb4U131 Pb4 U13 1
    Pb4U231 Pb4 U23 1

loop_
    _atom_site_U_Fourier_param_id
    _atom_site_U_Fourier_param_cos
    _atom_site_U_Fourier_param_sin
    Bi1U111 0 0.0010(7)
    Bi1U221 0 -0.0012(6)
    Bi1U331 0 -0.0030(6)
    Bi1U121 0.0005(4) 0
    Bi1U131 0 -0.0018(5)
    Bi1U231 0.0014(4) 0
    Bi2U111 0 -0.0032(7)
    Bi2U221 0 0.0027(5)
    Bi2U331 0 -0.0019(6)
    Bi2U121 -0.0018(4) 0
    Bi2U131 0 -0.0004(5)
    Bi2U231 -0.0032(5) 0
    Pb1U111 0 0.0020(6)
    Pb1U221 0 -0.0126(7)
    Pb1U331 0 -0.0043(6)
    Pb1U121 0.0057(4) 0
    Pb1U131 0 0.0018(5)
    Pb1U231 0.0033(4) 0
    Pb2U111 0 0.0002(7)
    Pb2U221 0 0.0025(6)
    Pb2U331 0 -0.0009(7)
    Pb2U121 0.0001(4) 0
    Pb2U131 0 0.0005(5)
    Pb2U231 0.0022(4) 0
    Pb3U111 0 -0.0081(6)
    Pb3U221 0 -0.0100(6)
    Pb3U331 0 0.0002(6)
    Pb3U121 -0.0013(5) 0
    Pb3U131 0 -0.0009(5)
    Pb3U231 0.0004(4) 0
    Pb4U111 0 -0.0011(7)
    Pb4U221 0 -0.0181(7)
    Pb4U331 0 -0.0009(7)
    Pb4U121 0.0048(5) 0
    Pb4U131 0 0.0027(5)
    Pb4U231 0.0042(5) 0

loop_
    _atom_site_occ_special_func_atom_site_label
    _atom_site_occ_special_func_crenel_c
    _atom_site_occ_special_func_crenel_w
    V1a 0.4965 0.5
    O11a 0.4965 0.5
    O12a 0.4965 0.5
    O13a 0.4965 0.5
    O14a 0.4965 0.5
    V2a 0.75 0.5
    O21a 0.75 0.5
    O22a 0.75 0.5
    O23a 0.75 0.5
    V2b 0.25 0.5
    O21b 0.25 0.5
    O22b 0.25 0.5
    O23b 0.25 0.5

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