#------------------------------------------------------------------------------ #$Date: 2023-05-23 11:35:25 +0300 (Tue, 23 May 2023) $ #$Revision: 283960 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/52/9005265.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided the American Mineralogist Crystal Structure Database, # http://rruff.geo.arizona.edu/AMS/amcsd.php # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_9005265 loop_ _publ_author_name 'Kimata, M.' 'Shimizu, M.' 'Saito, S.' _publ_section_title ; High-temperature crystal structure of sanidine Part II. The crystal structure of sanidine at 935 C Sample: T = 935 C, feldspar ; _journal_name_full 'European Journal of Mineralogy' _journal_page_first 15 _journal_page_last 24 _journal_volume 8 _journal_year 1996 _chemical_formula_sum 'Al Ba0.014 Fe0.003 K0.789 Na0.16 O8 Si3' _chemical_name_mineral Sanidine _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90 _cell_angle_beta 115.73 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.677 _cell_length_b 13.016 _cell_length_c 7.184 _cell_volume 730.913 _database_code_amcsd 0006611 _diffrn_ambient_temperature 1208.15 _exptl_crystal_density_diffrn 2.507 _cod_original_formula_sum 'K.789 Na.16 Ba.014 Fe.003 (Al Si3) O8' _cod_database_code 9005265 loop_ _space_group_symop_operation_xyz x,y,z 1/2+x,1/2+y,z x,-y,z 1/2+x,1/2-y,z -x,y,-z 1/2-x,1/2+y,-z -x,-y,-z 1/2-x,1/2-y,-z 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 K 0.07961 0.12282 0.10951 0.00000 0.03293 0.00000 Na 0.07961 0.12282 0.10951 0.00000 0.03293 0.00000 Ba 0.07961 0.12282 0.10951 0.00000 0.03293 0.00000 Fe 0.07961 0.12282 0.10951 0.00000 0.03293 0.00000 AlT1 0.04036 0.03013 0.02546 -0.00639 0.01369 -0.00192 SiT1 0.04036 0.03013 0.02546 -0.00639 0.01369 -0.00192 AlT2 0.03622 0.02094 0.03251 -0.00124 0.01210 -0.00021 SiT2 0.03622 0.02094 0.03251 -0.00124 0.01210 -0.00021 OA1 0.08447 0.04952 0.03666 0.00000 0.02840 0.00000 OA2 0.05674 0.02506 0.06476 0.00000 0.01681 0.00000 OB 0.06206 0.07278 0.07197 -0.00984 0.03811 0.00243 OC 0.05228 0.03210 0.06257 -0.00783 0.01589 -0.00243 OD 0.06324 0.05965 0.03985 0.01103 0.00600 0.00687 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_type_symbol _atom_site_attached_hydrogens K 0.29050 0.00000 0.14080 0.78900 0.10688 K 0 Na 0.29050 0.00000 0.14080 0.16000 0.10688 Na 0 Ba 0.29050 0.00000 0.14080 0.01400 0.10688 Ba 0 Fe 0.29050 0.00000 0.14080 0.00300 0.10688 Fe 0 AlT1 0.01040 0.18540 0.22440 0.28000 0.03221 Al 0 SiT1 0.01040 0.18540 0.22440 0.72000 0.03221 Si 0 AlT2 0.71250 0.11830 0.34630 0.22000 0.03090 Al 0 SiT2 0.71250 0.11830 0.34630 0.78000 0.03090 Si 0 OA1 0.00000 0.14780 0.00000 1.00000 0.05614 O 0 OA2 0.63980 0.00000 0.28550 1.00000 0.05227 O 0 OB 0.83070 0.14830 0.22940 1.00000 0.06572 O 0 OC 0.03750 0.31000 0.26240 1.00000 0.05221 O 0 OD 0.17710 0.12570 0.40400 1.00000 0.06010 O 0 loop_ _cod_changelog_entry_id _cod_changelog_entry_author _cod_changelog_entry_date _cod_changelog_entry_text 1 ;cod-tools version 3.8.0 Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius ; 2023-05-23T09:14:35+03:00 ;Derived atom types and hydrogen counts from atom names that follow the AMCSD naming convention (Wat == water, O-H == hydroxyl). ; loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0006611