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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_global _journal_date_recd_electronic 2018-12-28 _journal_date_accepted 2019-05-03 _journal_coeditor_code DQ5035SUP1 _journal_paper_category FA _journal_techeditor_code B190624 _iucr_compatibility_tag ACTA95 _publ_contact_author_name 'Xu, Huifang' _publ_contact_author_address ;Department of Geoscience, University of Wisconsin-Madison, 1215 W. Dayton Street, Madison, WI 53706, USA ; _publ_contact_author_email "hfxu@geology.wisc.edu" loop_ _publ_author_name _publ_author_address 'Jin, Shiyun' ;Department of Geoscience, University of Wisconsin-Madison, 1215 W. Dayton Street, Madison, WI 53706, USA ; 'Xu, Huifang' ;Department of Geoscience, University of Wisconsin-Madison, 1215 W. Dayton Street, Madison, WI 53706, USA ; 'Wang, Xiaoping' ;Neutron Scattering Division, Oak Ridge National Laboratory, PO Box 2008 MS-6475, Oak Ridge, TN 37831-6475, USA ; 'Zhang, Dongzhou' ;GeoSoilEnviroCARS beamline 13-BM-C, Advanced Photon Source, Argonne National Laboratory, 9700 S Cass Ave, Bldg 434A, Argonne, IL 60439, USA ; 'Jacobs, Ryan' ; Department of Materials Science and Engineering, University of Wisconsin-Madison, 1509 University Ave, Madison, WI 53706, USA ; 'Morgan, Dane' ;Department of Materials Science and Engineering, University of Wisconsin-Madison, 1509 University Ave, Madison, WI 53706, USA ; _journal_name_full 'Acta Crystallographica Section B' _journal_volume 75 _journal_year 2019 _journal_page_first 643 _journal_page_last 656 _journal_paper_doi https://doi.org/10.1107/S2052520619006243 _publ_section_title ;The incommensurately modulated structures of volcanic plagioclase: displacement, ordering and phase transition ; data_Hogarth_Range _database_code_depnum_ccdc_archive 'CCDC 1913810' _exptl_crystal_type_of_structure cryst _chemical_name_mineral andesine _chemical_formula_analytical 'An48 Ab49 Or3' _chemical_formula_sum 'Ca0.48 Na0.52 Al1.48 Si2.52 O8' _chemical_formula_weight 269.9 _chemical_compound_source 'Hogarth Range, Australia' _space_group_crystal_system triclinic _space_group_name_H-M_alt C-1 _space_group_name_Hall -C _space_group_IT_number 2 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,-y+1/2,-z _cell_length_a 8.15940(10) _cell_length_b 12.86390(10) _cell_length_c 7.10380(10) _cell_angle_alpha 93.5384(6) _cell_angle_beta 116.2056(9) _cell_angle_gamma 90.2802(13) _cell_volume 667.282(14) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _exptl_crystal_F_000 535 _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 7754 _diffrn_reflns_theta_min 3.16 _diffrn_reflns_theta_max 30.53 _diffrn_reflns_theta_full 30.53 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0839 _diffrn_reflns_av_unetI/netI 0.0064 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 10 _diffrn_radiation_probe x-ray _reflns_number_total 2033 _reflns_number_gt 1922 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0284 _refine_ls_wR_factor_gt 0.1052 _refine_ls_R_factor_all 0.0296 _refine_ls_wR_factor_ref 0.1062 _refine_ls_goodness_of_fit_ref 2.31 _refine_ls_goodness_of_fit_gt 2.35 _refine_ls_number_reflns 2033 _refine_ls_number_parameters 127 _refine_ls_number_constraints 59 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_shift/su_max 0.0121 _refine_ls_shift/su_mean 0.0015 _refine_diff_density_max 0.59 _refine_diff_density_min -0.71 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 '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_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M2ca Ca 0.27123(10) 0.02918(8) 0.09870(13) Uani 0.0185(3) 4 0.33 d ? ? ? M2na Na 0.27123(10) 0.02918(8) 0.09870(13) Uani 0.0185(3) 4 0.23 d ? ? ? M1ca Ca 0.26661(16) -0.01748(14) 0.1680(2) Uani 0.0223(5) 4 0.15 d ? ? ? M1na Na 0.26661(16) -0.01748(14) 0.1680(2) Uani 0.0223(5) 4 0.29 d ? ? ? T1osi Si 0.49344(6) 0.33650(3) -0.21446(6) Uani 0.00852(16) 4 0.4847 d ? ? ? T1msi Si 0.50296(6) 0.31629(3) 0.23100(6) Uani 0.00872(16) 4 0.6699 d ? ? ? T2osi Si 0.68547(5) 0.10859(3) 0.31715(6) Uani 0.00859(16) 4 0.6903 d ? ? ? T2msi Si 0.18102(5) 0.37873(3) 0.35686(6) Uani 0.00815(16) 4 0.6751 d ? ? ? T1oal Al 0.49344(6) 0.33650(3) -0.21446(6) Uani 0.00852(16) 4 0.5153 d ? ? ? T1mal Al 0.50296(6) 0.31629(3) 0.23100(6) Uani 0.00872(16) 4 0.3301 d ? ? ? T2oal Al 0.68547(5) 0.10859(3) 0.31715(6) Uani 0.00859(16) 4 0.3097 d ? ? ? T2mal Al 0.18102(5) 0.37873(3) 0.35686(6) Uani 0.00815(16) 4 0.3249 d ? ? ? Oa1 O 0.49637(17) 0.37034(10) 0.02002(17) Uani 0.0185(4) 4 1 d ? ? ? Oa2 O 0.58093(15) -0.00858(8) 0.27825(16) Uani 0.0125(4) 4 1 d ? ? ? Obo O 0.81378(16) 0.10404(9) 0.19008(19) Uani 0.0169(4) 4 1 d ? ? ? Obm O 0.31581(17) 0.35215(10) 0.2444(2) Uani 0.0216(5) 4 1 d ? ? ? Oco O 0.48646(16) 0.20973(10) -0.28124(17) Uani 0.0160(4) 4 1 d ? ? ? Ocm O 0.51306(16) 0.18721(10) 0.21315(17) Uani 0.0176(4) 4 1 d ? ? ? Odo O 0.30162(15) 0.39225(9) 0.61585(17) Uani 0.0156(4) 4 1 d ? ? ? Odm O 0.69033(17) 0.36625(10) 0.43125(18) Uani 0.0188(4) 4 1 d ? ? ? 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 M2ca Ca 0.0103(4) 0.0235(4) 0.0149(4) 0.0041(3) 0.0006(3) -0.0096(3) M2na Na 0.0103(4) 0.0235(4) 0.0149(4) 0.0041(3) 0.0006(3) -0.0096(3) M1ca Ca 0.0088(5) 0.0442(9) 0.0122(5) -0.0085(5) 0.0054(4) -0.0150(6) M1na Na 0.0088(5) 0.0442(9) 0.0122(5) -0.0085(5) 0.0054(4) -0.0150(6) T1osi Si 0.0099(2) 0.0089(2) 0.0057(2) -0.00236(15) 0.00249(16) 0.00110(15) T1msi Si 0.0102(2) 0.0098(2) 0.0051(2) 0.00296(15) 0.00242(15) 0.00093(15) T2osi Si 0.0097(2) 0.0063(2) 0.0082(2) 0.00022(15) 0.00252(16) 0.00049(15) T2msi Si 0.0092(2) 0.0066(2) 0.0074(2) -0.00035(15) 0.00248(16) 0.00129(15) T1oal Al 0.0099(2) 0.0089(2) 0.0057(2) -0.00236(15) 0.00249(16) 0.00110(15) T1mal Al 0.0102(2) 0.0098(2) 0.0051(2) 0.00296(15) 0.00242(15) 0.00093(15) T2oal Al 0.0097(2) 0.0063(2) 0.0082(2) 0.00022(15) 0.00252(16) 0.00049(15) T2mal Al 0.0092(2) 0.0066(2) 0.0074(2) -0.00035(15) 0.00248(16) 0.00129(15) Oa1 O 0.0272(7) 0.0209(6) 0.0104(5) 0.0026(5) 0.0106(5) 0.0040(4) Oa2 O 0.0146(5) 0.0101(5) 0.0115(5) -0.0006(4) 0.0044(4) 0.0023(4) Obo O 0.0199(6) 0.0128(5) 0.0201(6) -0.0003(4) 0.0108(5) 0.0007(4) Obm O 0.0184(6) 0.0189(6) 0.0296(7) 0.0000(5) 0.0133(5) -0.0042(5) Oco O 0.0167(5) 0.0170(6) 0.0134(5) -0.0037(4) 0.0058(4) 0.0028(4) Ocm O 0.0168(6) 0.0186(6) 0.0120(5) 0.0052(4) 0.0018(4) -0.0025(4) Odo O 0.0168(6) 0.0138(5) 0.0106(5) -0.0007(4) 0.0008(4) 0.0018(4) Odm O 0.0170(6) 0.0166(6) 0.0143(5) 0.0021(4) -0.0003(4) -0.0020(4) data_Hogarth_Range_annealed _database_code_depnum_ccdc_archive 'CCDC 1913811' _exptl_crystal_type_of_structure cryst _chemical_name_mineral andesine _chemical_formula_analytical 'An48 Ab49 Or3' _chemical_formula_sum 'Ca0.48 Na0.52 Al1.48 Si2.52 O8' _chemical_formula_weight 269.9 _chemical_compound_source 'Hogarth Range, Australia' _space_group_crystal_system triclinic _space_group_name_H-M_alt C-1 _space_group_name_Hall -C _space_group_IT_number 2 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,-y+1/2,-z _cell_length_a 8.1627(3) _cell_length_b 12.8630(2) _cell_length_c 7.1003(2) _cell_angle_alpha 93.5393(13) _cell_angle_beta 116.1501(18) _cell_angle_gamma 90.385(3) _cell_volume 667.45(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100 _exptl_crystal_F_000 535 _diffrn_ambient_temperature 100 _diffrn_source 'X-ray tube' _diffrn_source_power 30 _diffrn_source_voltage 50 _diffrn_source_current 0.6 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_monochromator graphite _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker CCD' _diffrn_detector 'APEX II' _diffrn_reflns_number 6308 _diffrn_reflns_theta_min 3.15 _diffrn_reflns_theta_max 30.54 _diffrn_reflns_theta_full 30.54 _diffrn_measured_fraction_theta_max 0.99 _diffrn_measured_fraction_theta_full 0.99 _diffrn_reflns_av_R_equivalents 0.0162 _diffrn_reflns_av_unetI/netI 0.0131 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 10 _diffrn_radiation_probe x-ray _reflns_number_total 2020 _reflns_number_gt 1960 _reflns_threshold_expression I>3\s(I) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0241 _refine_ls_wR_factor_gt 0.1071 _refine_ls_R_factor_all 0.0246 _refine_ls_wR_factor_ref 0.1083 _refine_ls_goodness_of_fit_ref 2.36 _refine_ls_goodness_of_fit_gt 2.37 _refine_ls_number_reflns 2020 _refine_ls_number_parameters 127 _refine_ls_number_constraints 59 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details w=1/(\s^2^(I)+0.0016I^2^) _refine_ls_shift/su_max 0.0105 _refine_ls_shift/su_mean 0.0017 _refine_diff_density_max 0.55 _refine_diff_density_min -0.60 _refine_ls_extinction_method none loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Al 0.0645 0.0514 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Ca 0.2262 0.3064 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1' Na 0.0362 0.0249 '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_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_adp_type _atom_site_U_iso_or_equiv _atom_site_site_symmetry_multiplicity _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_disorder_assembly _atom_site_disorder_group M2ca Ca 0.27230(9) 0.02991(6) 0.09746(12) Uani 0.0198(3) 4 0.33 d ? ? ? M2na Na 0.27230(9) 0.02991(6) 0.09746(12) Uani 0.0198(3) 4 0.23 d ? ? ? M1ca Ca 0.26694(14) -0.01657(13) 0.1676(2) Uani 0.0259(4) 4 0.15 d ? ? ? M1na Na 0.26694(14) -0.01657(13) 0.1676(2) Uani 0.0259(4) 4 0.29 d ? ? ? T1osi Si 0.49314(5) 0.33674(3) -0.21482(5) Uani 0.00869(15) 4 0.5252 d ? ? ? T1msi Si 0.50295(5) 0.31584(3) 0.23055(5) Uani 0.00881(15) 4 0.6659 d ? ? ? T2osi Si 0.68578(5) 0.10846(3) 0.31760(6) Uani 0.00883(15) 4 0.6602 d ? ? ? T2msi Si 0.18122(5) 0.37842(3) 0.35647(5) Uani 0.00844(15) 4 0.6687 d ? ? ? T1oal Al 0.49314(5) 0.33674(3) -0.21482(5) Uani 0.00869(15) 4 0.4748 d ? ? ? T1mal Al 0.50295(5) 0.31584(3) 0.23055(5) Uani 0.00881(15) 4 0.3341 d ? ? ? T2oal Al 0.68578(5) 0.10846(3) 0.31760(6) Uani 0.00883(15) 4 0.3398 d ? ? ? T2mal Al 0.18122(5) 0.37842(3) 0.35647(5) Uani 0.00844(15) 4 0.3313 d ? ? ? Oa1 O 0.49598(15) 0.36993(8) 0.01922(16) Uani 0.0189(4) 4 1 d ? ? ? Oa2 O 0.58139(13) -0.00914(7) 0.27779(15) Uani 0.0132(3) 4 1 d ? ? ? Obo O 0.81461(14) 0.10405(8) 0.19035(17) Uani 0.0175(4) 4 1 d ? ? ? Obm O 0.31574(15) 0.35173(8) 0.24382(20) Uani 0.0219(4) 4 1 d ? ? ? Oco O 0.48616(15) 0.21032(8) -0.28177(16) Uani 0.0161(3) 4 1 d ? ? ? Ocm O 0.51303(14) 0.18692(9) 0.21257(16) Uani 0.0177(4) 4 1 d ? ? ? Odo O 0.30201(13) 0.39185(8) 0.61603(16) Uani 0.0163(3) 4 1 d ? ? ? Odm O 0.69025(14) 0.36616(8) 0.43030(17) Uani 0.0197(4) 4 1 d ? ? ? 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 M2ca Ca 0.0091(3) 0.0265(4) 0.0174(4) 0.0048(3) 0.0013(3) -0.0096(3) M2na Na 0.0091(3) 0.0265(4) 0.0174(4) 0.0048(3) 0.0013(3) -0.0096(3) M1ca Ca 0.0072(5) 0.0540(8) 0.0147(5) -0.0101(5) 0.0060(4) -0.0190(5) M1na Na 0.0072(5) 0.0540(8) 0.0147(5) -0.0101(5) 0.0060(4) -0.0190(5) T1osi Si 0.0083(2) 0.0105(2) 0.0066(2) -0.00214(13) 0.00277(15) 0.00054(13) T1msi Si 0.0086(2) 0.0111(2) 0.0061(2) 0.00277(13) 0.00263(15) 0.00061(13) T2osi Si 0.0079(2) 0.00789(19) 0.0094(2) 0.00003(13) 0.00276(15) 0.00026(13) T2msi Si 0.0075(2) 0.0083(2) 0.0088(2) 0.00002(13) 0.00289(15) 0.00093(13) T1oal Al 0.0083(2) 0.0105(2) 0.0066(2) -0.00214(13) 0.00277(15) 0.00054(13) T1mal Al 0.0086(2) 0.0111(2) 0.0061(2) 0.00277(13) 0.00263(15) 0.00061(13) T2oal Al 0.0079(2) 0.00789(19) 0.0094(2) 0.00003(13) 0.00276(15) 0.00026(13) T2mal Al 0.0075(2) 0.0083(2) 0.0088(2) 0.00002(13) 0.00289(15) 0.00093(13) Oa1 O 0.0257(6) 0.0220(5) 0.0120(5) 0.0027(4) 0.0107(4) 0.0027(4) Oa2 O 0.0129(5) 0.0120(4) 0.0134(5) -0.0009(3) 0.0045(4) 0.0019(3) Obo O 0.0180(5) 0.0152(4) 0.0213(5) 0.0001(4) 0.0107(4) 0.0008(4) Obm O 0.0169(5) 0.0217(5) 0.0297(6) 0.0000(4) 0.0135(5) -0.0047(4) Oco O 0.0156(5) 0.0178(5) 0.0147(5) -0.0032(3) 0.0065(4) 0.0019(4) Ocm O 0.0152(5) 0.0194(5) 0.0133(5) 0.0051(4) 0.0019(4) -0.0018(4) Odo O 0.0152(5) 0.0158(4) 0.0125(5) -0.0006(3) 0.0014(4) 0.0015(3) Odm O 0.0156(5) 0.0189(5) 0.0162(5) 0.0016(4) 0.0000(4) -0.0029(4) data_Mexico_neutron _database_code_depnum_ccdc_archive 'CCDC 1913812' _exptl_crystal_type_of_structure cryst _chemical_name_mineral Labradorite _chemical_formula_analytical 'An58 Ab40.5 Or1.5' _chemical_formula_sum 'Ca0.58 Na0.42 Al1.58 Si2.42 O8' _chemical_formula_weight 271.49 _chemical_compound_source 'Casas Grandes, Mexico' _space_group_crystal_system triclinic _space_group_name_H-M_alt C-1 _space_group_name_Hall -C _space_group_IT_number 2 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,-y+1/2,-z _cell_length_a 8.1794 _cell_length_b 12.8392 _cell_length_c 7.0978 _cell_angle_alpha 93.5645 _cell_angle_beta 116.2177 _cell_angle_gamma 90.3953 _cell_volume 666.9197 _cell_formula_units_Z 4 _cell_measurement_temperature 100 _exptl_crystal_description cubic _exptl_crystal_size_max 2 _exptl_crystal_size_mid 2 _exptl_crystal_size_min 2 _exptl_crystal_size_rad 2 _exptl_crystal_colour yellow loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist 0 1 0 1 0 -1 0 1 0 0 1 1 0 0 -1 1 4 0 -3 1 -4 0 3 1 _diffrn_radiation_probe neutron _diffrn_radiation_wavelength_details "Based on neutron time of flight" _diffrn_radiation_type neutrons _diffrn_source "The ORNL Spallation Neutron Scource" _diffrn_measurement_device_type TOPAZ _diffrn_measurement_method "time-of-flight Laue" _diffrn_reflns_theta_min 7.468 _diffrn_reflns_theta_max 78.444 _exptl_absorpt_correction_type sphere _exptl_absorpt_coefficient_mu 0.0269 _exptl_absorpt_correction_T_min 0.9449 _exptl_absorpt_correction_T_max 0.9596 _exptl_absorpt_process_details 'Neutron linear absorption coefficient is wavelength dependent.'