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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_BaNi loop_ _publ_author_name 'Riou, D.' 'Leligny, H.' 'Pham, C.' 'Labbe, P.' 'Raveau, B.' _publ_section_title ;BaNiP~2~O~7~,a triclinic Diphosphate with a modulated structure of the displacive type ; _journal_name_full 'Acta Cryst. B' _journal_volume 47 _journal_year 1991 _journal_page_first 608 _journal_page_last 617 _journal_paper_doi https://doi.org/10.1107/S0108768191002811 data_BaNi_REFRNCE _cell_length_a 5.317(2) _cell_length_b 7.580(4) _cell_length_c 7.116(2) _cell_angle_alpha 101.26(2) _cell_angle_beta 84.48(3) _cell_angle_gamma 89.49(3) _cell_volume 279.9(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 4.389 _exptl_crystal_type_of_structure cryst _exptl_absorpt_coefficient_mu 10.911 _cell_measurement_temperature 294 _space_group_crystal_system triclinic _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z _chemical_formula_sum 'Ba1 Ni1 O7 P2' _chemical_formula_weight 370 _chemical_name_common ? _chemical_name_mineral ? _diffrn_ambient_temperature 294 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ; Average structure refined with a splitted model. The incommensurate model includes atomic phason Overhauser factors. WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. ; loop_ _atom_type_symbol Ba Ni P 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 2 0.5 0.1841(1) 0.06677(7) 0.21715(7) 0.00828(8) ? Ba2 Ba 2 0.5 0.2294(1) 0.07410(7) 0.23475(7) 0.00907(9) ? Ni1 Ni 2 0.5 0.1798(3) 0.5911(2) 0.4069(2) 0.0092(3) ? Ni2 Ni 2 0.5 0.1922(3) 0.6153(2) 0.3316(2) 0.0117(3) ? P1a P 2 0.5 0.7036(5) 0.3940(3) 0.2194(4) 0.0096(4) ? P1b P 2 0.5 0.7072(6) 0.4218(4) 0.1611(4) 0.0109(5) ? P2 P 2 1 0.6974(4) 0.7896(3) 0.2736(2) 0.0191(4) ? O1 O 2 1 0.9250(9) 0.8013(6) 0.3934(6) 0.0152(8) ? O2 O 2 1 0.446(1) 0.7959(8) 0.3970(7) 0.023(1) ? O3 O 2 1 0.710(1) 0.9337(9) 0.1521(7) 0.030(1) ? O4 O 2 1 0.729(1) 0.6008(9) 0.1276(8) 0.032(1) ? O5a O 2 0.5 0.908(2) 0.410(1) 0.303(1) 0.011(1) ? O5b O 2 0.5 0.886(2) 0.411(1) 0.381(1) 0.011(1) ? O6a O 2 0.5 0.772(2) 0.298(1) -0.033(1) 0.022(1) ? O6b O 2 0.5 0.794(2) 0.242(1) 0.055(1) 0.020(1) ? O7 O 2 1 0.5630(9) 0.6017(6) 0.722(1) 0.027(1) ? _refine_ls_R_factor_gt 0.052 data_BaNi_MOD _cell_length_a 5.317(2) _cell_length_b 7.580(4) _cell_length_c 7.116(2) _cell_angle_alpha 101.26(2) _cell_angle_beta 84.48(3) _cell_angle_gamma 89.49(3) _cell_volume 279.9(2) _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 4.389 _exptl_absorpt_coefficient_mu 10.911 _cell_measurement_temperature 294 _space_group_crystal_system triclinic _space_group_ssg_name_WJJ 'P:P -1:-1' _space_group_ssg_name P-1(\a\b\g)0 loop_ _space_group_symop_ssg_id _space_group_symop_ssg_operation_algebraic 1 x1,x2,x3,x4 2 -x1,-x2,-x3,-x4 _space_group_name_H-M_alt 'P -1' _chemical_formula_sum 'Ba1 Ni1 O7 P2' _chemical_formula_weight 370 _chemical_name_common ? _chemical_name_mineral ? _exptl_crystal_type_of_structure mod _cell_modulation_dimension 1 _diffrn_ambient_temperature 294 _diffrn_ambient_pressure ? _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71069 _diffrn_source 'X-ray tube' _diffrn_reflns_satellite_order_max 2 _exptl_special_details ? _refine_special_details ; Average structure refined with a splitted model. The incommensurate model includes atomic phason Overhauser factors. 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. An average structure has been derived from the split model Ba 0.2068(1) 0.07043(7) 0.22595(7) Ni 0.1860(3) 0.6032(2) 0.3693(2) P1 0.7054(6) 0.4079(4) 0.1903(4) O5 0.897(2) 0.411(1) 0.342(1) O6 0.783(2) 0.270(1) 0.011(1) ; loop_ _atom_type_symbol Ba Ni P 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 2 1 0.2069(1) 0.07043(7) 0.22595(7) ? Uani Ni Ni 2 1 0.1860(3) 0.6027(2) 0.3703(2) ? Uani P1 P 2 1 0.7058(7) 0.4073(5) 0.1905(5) ? Uani P2 P 2 1 0.6977(5) 0.7901(4) 0.2735(3) ? Uani O1 O 2 1 0.9227(13) 0.8023(8) 0.3932(9) ? Uani O2 O 2 1 0.4452(14) 0.7951(11) 0.3953(10) ? Uani O3 O 2 1 0.7102(14) 0.9330(10) 0.1526(10) ? Uani O4 O 2 1 0.7296(14) 0.5995(12) 0.1284(11) ? Uani O5 O 2 1 0.8957(24) 0.4114(13) 0.3421(14) ? Uani O6 O 2 1 0.7792(25) 0.2703(13) 0.0119(15) ? Uani O7 O 2 1 0.5640(13) 0.6023(9) 0.7219(14) ? Uani _refine_ls_mod_func_description ; Displacive modulation:Fourier series. Up to 2nd-order harmonics. Modulation of temperature factors:Fourier series. Up to 2nd-order harmonics. ; _refine_ls_F_calc_details 'Gaussian integration' loop_ _cell_wave_vector_seq_id _cell_wave_vector_x _cell_wave_vector_y _cell_wave_vector_z 1 -0.128(2) 0.047(10) 0.457(7) 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 -0.128 0.047 0.457 2 -0.256 0.094 0.914 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 Bax1 Ba x 1 Bax2 Ba x 2 Bay1 Ba y 1 Bay2 Ba y 2 Baz1 Ba z 1 Baz2 Ba z 2 Nix1 Ni x 1 Nix2 Ni x 2 Niy1 Ni y 1 Niy2 Ni y 2 Niz1 Ni z 1 Niz2 Ni z 2 P1x1 P1 x 1 P1x2 P1 x 2 P1y1 P1 y 1 P1y2 P1 y 2 P1z1 P1 z 1 P1z2 P1 z 2 P2x1 P2 x 1 P2x2 P2 x 2 P2y1 P2 y 1 P2y2 P2 y 2 P2z1 P2 z 1 P2z2 P2 z 2 O1x1 O1 x 1 O1x2 O1 x 2 O1y1 O1 y 1 O1y2 O1 y 2 O1z1 O1 z 1 O1z2 O1 z 2 O2x1 O2 x 1 O2x2 O2 x 2 O2y1 O2 y 1 O2y2 O2 y 2 O2z1 O2 z 1 O2z2 O2 z 2 O3x1 O3 x 1 O3x2 O3 x 2 O3y1 O3 y 1 O3y2 O3 y 2 O3z1 O3 z 1 O3z2 O3 z 2 O4x1 O4 x 1 O4x2 O4 x 2 O4y1 O4 y 1 O4y2 O4 y 2 O4z1 O4 z 1 O4z2 O4 z 2 O5x1 O5 x 1 O5x2 O5 x 2 O5y1 O5 y 1 O5y2 O5 y 2 O5z1 O5 z 1 O5z2 O5 z 2 O6x1 O6 x 1 O6x2 O6 x 2 O6y1 O6 y 1 O6y2 O6 y 2 O6z1 O6 z 1 O6z2 O6 z 2 O7x1 O7 x 1 O7x2 O7 x 2 O7y1 O7 y 1 O7y2 O7 y 2 O7z1 O7 z 1 O7z2 O7 z 2 loop_ _atom_site_displace_Fourier_param_id _atom_site_displace_Fourier_param_cos _atom_site_displace_Fourier_param_sin Bax1 0.0315(0) -0.0193(0) Bax2 0.0027(0) 0.0003(0) Bay1 0.0087(0) 0.0090(0) Bay2 0.0003(0) 0.0012(0) Baz1 0.0041(0) 0.0012(0) Baz2 0.0021(0) -0.0003(0) Nix1 0.0171(1) 0.0031(1) Nix2 0.0013(1) 0.0014(1) Niy1 0.0080(0) 0.0158(0) Niy2 -0.0011(1) 0.0011(1) Niz1 -0.0178(1) -0.0477(1) Niz2 0.0014(1) -0.0017(1) P1x1 0.0027(2) -0.0004(2) P1y1 0.0182(1) 0.0091(1) P1y2 0.0015(2) 0.0018(2) P1z1 -0.0308(2) -0.0232(2) P1z2 0.0010(2) 0.0005(2) P2x1 0.0232(2) -0.0155(2) P2x2 0.0008(2) 0.0001(2) P2y1 0.0160(1) 0.0205(1) P2y2 0.0000(1) 0.0017(1) P2z1 -0.0019(1) -0.0034(1) P2z2 0.0008(2) 0.0010(2) O1x1 0.0208(6) -0.0119(5) O1x2 -0.0001(7) 0.0017(7) O1y1 0.0086(4) 0.0151(4) O1y2 -0.0008(5) 0.0013(5) O1z1 0.0013(4) -0.0043(4) O1z2 0.0017(6) 0.0012(6) O2x1 0.0263(6) -0.0052(6) O2x2 -0.0010(7) 0.0014(7) O2y1 0.0044(4) 0.0241(4) O2y2 -0.0017(6) 0.0000(6) O2z1 -0.0003(5) -0.0112(5) O2z2 -0.0025(7) 0.0006(7) O3x1 0.0268(6) -0.0189(7) O3x2 -0.0009(8) -0.0004(8) O3y1 0.0279(4) 0.0166(4) O3y2 0.0000(6) -0.0004(5) O3z1 0.0021(5) -0.0003(5) O3z2 0.0010(7) -0.0019(7) O4x1 0.0115(6) -0.0274(6) O4x2 0.0020(8) -0.0013(8) O4y1 0.0299(4) 0.0128(4) O4y2 0.0009(5) 0.0005(5) O4z1 -0.0125(4) -0.0069(5) O4z2 0.0022(6) 0.0006(6) O5x1 0.0199(6) 0.0085(6) O5x2 0.0035(8) 0.0019(8) O5y1 0.0011(4) -0.0010(4) O5y2 -0.0006(6) 0.0009(6) O5z1 -0.0264(6) -0.0494(5) O5z2 -0.0003(6) 0.0007(6) O6x1 -0.0123(7) -0.0254(8) O6x2 0.0013(9) -0.0029(6) O6y1 0.0402(4) -0.0018(6) O6y2 0.0045(6) -0.0010(6) O6z1 -0.0609(5) -0.0029(8) O6z2 0.0019(7) -0.0002(7) O7x1 -0.0203(5) 0.0029(5) O7x2 -0.0026(7) 0.0020(7) O7y1 -0.0115(4) 0.0094(4) O7y2 0.0001(6) 0.0005(6) O7z1 0.0191(5) -0.0242(5) O7z2 -0.0009(7) 0.0030(7) 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 0.012051 0.006434 0.009283 0 0.002047 0.001046 Ni Ni 0.007231 0.005315 0.0137(2) -0.000398 0.002978 0.001569 P1 P 0.00751(14) 0.004476 0.0129(2) -0.000398 0.00242(19) -0.0010(3) P2 P 0.00822(14) 0.005315 0.0095(2) -0.000199 0.00186(19) 0.001307 O1 O 0.0104(7) 0.0078(6) 0.0112(7) 0.0010(4) 0.0002(6) 0.0010(5) O2 O 0.0092(7) 0.0084(6) 0.0151(7) -0.0010(4) 0.0039(6) 0.0008(5) O3 O 0.0150(9) 0.0076(6) 0.0125(7) -0.0008(6) 0.0017(6) 0.0050(5) O4 O 0.0147(7) 0.0048(6) 0.0093(7) -0.0004(4) 0.0013(6) 0.0013(5) O5 O 0.0096(7) 0.0098(6) 0.0071(10) -0.0004(4) 0.0013(6) 0.0029(5) O6 O 0.0160(9) 0.0042(6) 0.0078(10) 0.0026(6) 0.0002(7) 0.0005(5) O7 O 0.0071(6) 0.0076(6) 0.0164(10) 0.0004(4) 0.0033(6) 0.0031(5) loop_ _atom_site_phason_atom_site_label _atom_site_phason_formula _atom_site_phason_coeff Ba Ovr 0.0105(11) Ni Ovr 0.0726(16) P1 Ovr 0.0529(31) P2 Ovr 0.0158(35) O1 Ovr 0.0147(139) O2 Ovr 0.0177(106) O3 Ovr 0.0253(94) O4 Ovr 0.0395(88) O5 Ovr 0.0819(82) O6 Ovr 0.0561(109) 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 BaU111 Ba U11 1 BaU112 Ba U11 2 BaU221 Ba U22 1 BaU222 Ba U22 2 BaU331 Ba U33 1 BaU332 Ba U33 2 BaU231 Ba U23 1 BaU232 Ba U23 2 BaU131 Ba U13 1 BaU132 Ba U13 2 BaU121 Ba U12 1 BaU122 Ba U12 2 NiU111 Ni U11 1 NiU112 Ni U11 2 NiU221 Ni U22 1 NiU222 Ni U22 2 NiU331 Ni U33 1 NiU332 Ni U33 2 NiU231 Ni U23 1 NiU232 Ni U23 2 NiU131 Ni U13 1 NiU132 Ni U13 2 NiU121 Ni U12 1 NiU122 Ni U12 2 P1U111 P1 U11 1 P1U112 P1 U11 2 P1U221 P1 U22 1 P1U222 P1 U22 2 P1U331 P1 U33 1 P1U332 P1 U33 2 P1U231 P1 U23 1 P1U232 P1 U23 2 P1U131 P1 U13 1 P1U132 P1 U13 2 P1U121 P1 U12 1 P1U122 P1 U12 2 P2U111 P2 U11 1 P2U112 P2 U11 2 P2U221 P2 U22 1 P2U222 P2 U22 2 P2U331 P2 U33 1 P2U332 P2 U33 2 P2U231 P2 U23 1 P2U232 P2 U23 2 P2U131 P2 U13 1 P2U132 P2 U13 2 P2U121 P2 U12 1 P2U122 P2 U12 2 loop_ _atom_site_U_Fourier_param_id _atom_site_U_Fourier_param_cos _atom_site_U_Fourier_param_sin BaU111 -0.0007(0) -0.0010(0) BaU112 -0.0006(0) -0.0033(0) BaU221 0.0002(0) 0.0003(0) BaU222 0.0000(0) 0.0002(0) BaU331 0.0000(0) -0.0004(0) BaU332 0.0001(0) -0.0002(0) BaU231 0.0003(0) 0.0004(0) BaU232 0.0001(0) 0.0003(0) BaU131 -0.0001(0) -0.0003(0) BaU132 0.0000(0) -0.0005(0) BaU121 0.0002(0) 0.0007(0) BaU122 -0.0004(0) 0.0005(0) NiU111 -0.0004(1) -0.0003(1) NiU112 0.0004(1) 0.0001(1) NiU221 -0.0002(0) 0.0000(0) NiU222 0.0006(0) -0.0008(0) NiU331 -0.0013(1) 0.0004(1) NiU332 0.0027(1) -0.0045(1) NiU231 0.0009(0) -0.0004(0) NiU232 0.0000(0) 0.0004(0) NiU131 -0.0017(0) 0.0006(0) NiU132 -0.0010(1) -0.0009(1) NiU121 0.0006(0) 0.0001(0) NiU122 0.0000(0) 0.0004(0) P1U111 -0.0008(2) -0.0008(2) P1U112 -0.0011(3) -0.0012(3) P1U221 0.0001(1) 0.0003(1) P1U222 -0.0002(1) -0.0007(1) P1U331 -0.0016(2) 0.0010(2) P1U332 0.0000(2) -0.0049(2) P1U231 0.0006(1) -0.0005(1) P1U232 -0.0001(1) 0.0013(1) P1U131 -0.0012(1) 0.0017(2) P1U132 -0.0006(2) -0.0005(2) P1U121 0.0007(1) -0.0005(1) P1U122 -0.0001(1) 0.0002(1) P2U111 -0.0005(2) -0.0008(2) P2U112 -0.0002(3) -0.0019(3) P2U221 0.0001(1) 0.0003(1) P2U222 0.0001(1) -0.0010(1) P2U331 -0.0008(1) -0.0002(1) P2U332 0.0005(2) -0.0006(2) P2U231 0.0004(1) -0.0002(1) P2U232 -0.0002(1) 0.0005(1) P2U131 -0.0008(1) 0.0003(1) P2U132 0.0003(2) -0.0002(2) P2U121 0.0006(1) 0.0000(1) P2U122 -0.0002(1) 0.0003(1) _reflns_number_gt 14282 _refine_ls_R_factor_gt ? _refine_ls_wR_factor_all ? loop_ _reflns_class_code _reflns_class_description _reflns_class_number_gt _reflns_class_R_factor_gt _reflns_class_wR_factor_all Main 'Main reflections' 3866 0.054 0.068 Sat1 '1st-order satellites' 6922 0.071 0.091 Sat2 '2nd-order satellites' 3494 0.107 0.127