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#\#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 # # # ################################################################################ data_Ba085 loop_ _publ_author_name 'Baldinozzi, G.' 'Goutenoire, F.' 'Hervieu, M.' 'Suard, E.' 'Grebille, D.' _publ_section_title 'Incommensurate modulated disorder in Ba~0.85~Ca~2.15~In~6~O~12~' _journal_name_full 'Acta Cryst. B' _journal_volume 52 _journal_year 1996 _journal_page_first 780 _journal_page_last 789 _journal_paper_doi https://doi.org/10.1107/S0108768196006519 data_Ba085_REFRNCE _chemical_formula_sum 'Ba0.85 Ca2.15 In6 O12' _chemical_formula_weight 1083.8 _chemical_name_common ? _chemical_name_mineral ? _diffrn_ambient_temperature 293 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Cu K\b and neutrons of 1.2765 \%A' _diffrn_source 'Rotating anode and neutron source' _diffrn_reflns_satellite_order_max 2 _exptl_crystal_type_of_structure cryst _exptl_special_details ? _refine_special_details ; Rietveld refinement using X-ray and neutron data. The occupation probability of Ba sites is probably wrong. It should be 1/4 of the published value. WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. ; _cell_length_a 9.8880(1) _cell_length_b 9.8880(1) _cell_length_c 3.2170(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 272.395(9) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 6.6049 _cell_measurement_temperature 293 _space_group_crystal_system hexagonal _space_group_name_H-M_alt 'P 63/m' _space_group_name_Hall '-P 6c' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 x-y,x,1/2+z 3 -y,x-y,z 4 -x,-y,1/2+z 5 -x+y,-x,z 6 y,-x+y,1/2+z 7 -x,-y,-z 8 -x+y,-x,1/2-z 9 y,-x+y,-z 10 x,y,1/2-z 11 x-y,x,-z 12 -y,x-y,1/2-z loop_ _atom_type_symbol Ba Ca In O loop_ _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Ba Ba 4 0.86(1) 0 0 0.160(12) 0.039 Uani Ca Ca 2 1 0.3333 0.6666 0.25 0.0027(5) Uiso In In 6 1 0.3472(1) -0.0044(2) 0.25 0.0041(3) Uiso O1 O 6 1 0.1935(3) 0.3048(3) 0.25 0.0049 Uani O2 O 6 1 0.5316(3) 0.3985(2) 0.25 0.0058 Uani loop_ _atom_site_aniso_label _atom_site_aniso_type_symbol _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 Ba Ba .0052(15) .0052(15) .10(4) .0026(7) 0 0 O1 O .0067(7) .0241(11) .0028(5) .0189(15) 0 0 O2 O .0078(7) .0011(7) .0069(6) .0007(11) 0 0 loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_gt X-ray 'X-ray intensities' 0.0406 neutron 'neutron intensities' 0.0638 data_Ba085_MOD _space_group_name_H-M_alt 'P 3' _chemical_formula_sum 'Ba0.85 Ca2.15 In6 O12' _chemical_formula_weight 1083.8 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 293 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Cu K\b and neutrons of 1.2765 \%A' _diffrn_source 'Rotating anode and neutron source' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ; Rietveld refinement using X-ray and neutron data. WARNING: The published thermal displacement parameters have been converted to U,s. The calculated standard uncertainties (s.u.) have been based uniquely on the published ones without considering the s.u. of any other quantity involved in such conversion. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. ; _cell_length_a 9.8880(1) _cell_length_b 9.8880(1) _cell_length_c 3.2170(1) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 272.395(9) _cell_formula_units_Z 1 _exptl_crystal_density_diffrn 6.6049 _cell_measurement_temperature 293 _space_group_crystal_system trigonal _space_group_ssg_name_IT P3(1/31/3g) _space_group_ssg_name P3(1/31/3g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x2,x1-x2,x3,-x2+x4 3 -x1+x2,-x1,x3,-x1+x4 loop_ _atom_type_symbol Ba Ca In O loop_ _atom_site_label _atom_site_type_symbol _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type Ba1 Ba 1 0.35(3) 0 0 -0.295(4) 0.0044(9) Uiso Ba2 Ba 1 0.17(2) 0 0 0.222(7) 0.0044(9) Uiso Ba3 Ba 1 0.31(2) 0 0 -0.064(5) 0.0044(9) Uiso Ca0 Ca 1 0.10(2) 0 0 -0.064(5) 0.0044(9) Uiso Ca1 Ca 1 1 0.3333 0.6666 0.267(5) 0.0058(4) Uiso Ca2 Ca 1 1 0.6666 0.3333 -0.255(7) 0.0058(4) Uiso In1 In 3 1 0.3492(4) -0.0005(4) 0.25 0.0049(3) Uiso In2 In 3 1 -0.3455(4) 0.0068(4) -0.253(2) 0.0049(3) Uiso O1a O 3 1 0.1910(5) 0.3040(4) 0.250(5) 0.0030(4) Uiso O1b O 3 1 -0.1948(6) -0.3024(6) -0.241(4) 0.0030(4) Uiso O2a O 3 1 0.5293(6) 0.3970(6) 0.248(5) 0.0056(4) Uiso O2b O 3 1 -0.5331(6) -0.3997(7) -0.246(5) 0.0056(4) Uiso _refine_ls_mod_func_description ; Displacive modulation:Fourier series. Up to 2nd-order harmonics Ocupation modulation:Fourier series. Up to 2nd-order harmonics ; _refine_ls_F_calc_details 'neutron-S2 '2nd-order satellites,neutron experiment'' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 0.333333 0.333333 0.1385(1) 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 0.333333 0.333333 0.1385 2 0.666666 0.666666 0.2770 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 In1x1 In1 x 1 In1y1 In1 y 1 In1z1 In1 z 1 In2x1 In2 x 1 In2y1 In2 y 1 In2z1 In2 z 1 O1ax1 O1a x 1 O1ay1 O1a y 1 O1ay2 O1a y 2 O1az1 O1a z 1 O1bx1 O1b x 1 O1bx2 O1b x 2 O1by1 O1b y 1 O1bz1 O1b z 1 O2ax1 O2a x 1 O2ay1 O2a y 1 O2bx1 O2b x 1 O2bz1 O2b z 1 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin In1x1 0 0.0053(1) In1y1 0 0.0061(1) In1z1 0 0.0006(1) In2x1 0 -0.0030(1) In2y1 0 0.0018(1) In2z1 0.0124(1) 0 O1ax1 0 0.0032(1) O1ay1 0 0.0089(1) O1ay2 0 -0.0084(1) O1az1 0 -0.0267(2) O1bx1 0 -0.0187(1) O1bx2 0 -0.0024(2) O1by1 0 -0.0339(1) O1bz1 0 0.0093(3) O2ax1 -0.0095(1) 0 O2ay1 0 -0.0020(1) O2bx1 0.0061(1) 0 O2bz1 0 -0.0334(2) loop_ _atom_site_occ_Fourier_id _atom_site_occ_Fourier_atom_site_label _atom_site_occ_Fourier_wave_vector_seq_id Ba1o1 Ba1 1 Ba1o2 Ba1 2 Ba2o1 Ba2 1 Ba2o2 Ba2 2 Ba3o1 Ba3 1 Ba3o2 Ba3 2 Ca0o1 Ca0 1 Ca0o2 Ca0 2 loop_ _atom_site_occ_Fourier_param_id _atom_site_occ_Fourier_param_cos _atom_site_occ_Fourier_param_sin Ba1o1 0.057(2) 0.430(1) Ba1o2 -0.196(7) -0.018(3) Ba2o1 0.073(2) -0.345(1) Ba2o2 -0.153(7) -0.076(3) Ba3o1 -0.368(2) 0 Ba3o2 0.193 0 Ca0o1 0.119(6) 0 Ca0o2 0.117(13) 0 loop_ _reflns_class_code _reflns_class_description _reflns_class_R_factor_all X-ray 'All x-ray' 0.05 neutron 'All neutrons' 0.0423 X-ray-m 'Main reflections x-ray' 0.033 neutron-m 'Main reflections neutrons' 0.0279 X-ray-S1 '1st-order satellites x-ray' 0.0778 neutron-S1 '1st-order satellites neutrons' 0.0599 X-ray-S2 '2nd-order satellites x-ray' 0.0924 neutron-S2 '2nd-order satellites neutrons' 0.0609