#------------------------------------------------------------------------------ #$Date: 2023-03-26 11:09:57 +0300 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000711.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_9000711 loop_ _publ_author_name 'Winter, J. K.' 'Ghose, S.' _publ_section_title ; Thermal expansion and high-temperature crystal chemistry of the Al2SiO5 polymorphs T = 400 deg C ; _journal_name_full 'American Mineralogist' _journal_page_first 573 _journal_page_last 586 _journal_volume 64 _journal_year 1979 _chemical_formula_sum 'Al2 O5 Si' _chemical_name_mineral Sillimanite _space_group_IT_number 62 _symmetry_space_group_name_Hall '-P 2c 2ab' _symmetry_space_group_name_H-M 'P b n m' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_length_a 7.4932 _cell_length_b 7.7035 _cell_length_c 5.7872 _cell_volume 334.060 _database_code_amcsd 0000724 _diffrn_ambient_temperature 673.15 _exptl_crystal_density_diffrn 3.222 _cod_original_formula_sum 'Al2 Si O5' _cod_database_code 9000711 loop_ _space_group_symop_operation_xyz x,y,z x,y,1/2-z -x,-y,1/2+z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z 1/2-x,1/2+y,z 1/2+x,1/2-y,-z -x,-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 Al1 0.00683 0.01082 0.01035 -0.00029 -0.00044 -0.00023 Al2 0.00740 0.01142 0.01137 -0.00029 0.00000 0.00000 Si 0.00683 0.00962 0.01052 -0.00117 0.00000 0.00000 O1 0.00683 0.01533 0.01374 -0.00292 0.00000 0.00000 O2 0.00768 0.01593 0.01289 -0.00351 0.00000 0.00000 O3 0.01934 0.02104 0.02613 -0.01053 0.00000 0.00000 O4 0.01451 0.01172 0.01103 -0.00351 -0.00044 -0.00045 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z Al1 0.00000 0.00000 0.00000 Al2 0.14150 0.34550 0.25000 Si 0.15280 0.34070 0.75000 O1 0.35980 0.40990 0.75000 O2 0.35670 0.43510 0.25000 O3 0.47710 0.00120 0.75000 O4 0.12490 0.22410 0.51460 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0000724