data_global ############################################################################### # # This file contains the monoclinic feldspars found in the literature that are # determined to be anomalous. Can include RT and HT structures, but no HP data # # For details see the publication gievn in the data_global block # # three low-T structures of buddingtonite: T-O bond lengths vary unreasonably # # Two early non-refined structures by Taylor and co-workers # # H-feldspar because the tilts and strains are anomalous; presumed due # to H-bonding # Rb-feldspar (Gasperin) because the tilts and cell parameters are anomalous # ############################################################################### loop_ _publ_author_name 'Angel R J' 'Ross N L' 'Zhao J' 'Sochalski-Kolbus L' 'Kruger H' 'Schmidt B C' _journal_name_full 'European Journal of Mineralogy' _journal_year 2013 _publ_section_title ; STRUCTURAL CONTROLS ON THE ANISOTROPY OF TETRAHEDRAL FRAMEWORKS: THE EXAMPLE OF MONOCLINIC FELDSPARS ; data_taylor _chemical_name_mineral 'Sanidine' loop_ _publ_author_name 'Taylor W' _journal_name_full 'Zeitschrift fur Kristallographie' _journal_volume 85 _journal_year 1933 _journal_page_first 425 _journal_page_last 442 _publ_section_title ; The structure of sanidine and other felspars ; _chemical_formula_sum 'O8 (Si3 Al) K' _cell_length_a 8.4 _cell_length_b 12.9 _cell_length_c 7.1 _cell_angle_alpha 90 _cell_angle_beta 116.0 _cell_angle_gamma 90 _cell_volume ? _exptl_crystal_density_diffrn 2.641 _symmetry_space_group_name_H-M 'C 1 2/m 1' 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_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O1 0.00000 0.13880 0.00000 1.00000 O2 0.65830 0.00000 0.23670 1.00000 O3 0.82140 0.15300 0.23670 1.00000 O4 0.00000 0.31930 0.25070 1.00000 O5 0.15240 0.12480 0.41690 1.00000 Si1 0.00000 0.18600 0.21670 0.75000 Si2 0.70230 0.11090 0.34790 0.75000 Al1 0.00000 0.18600 0.21670 0.25000 Al2 0.70230 0.11090 0.34790 0.25000 K1 0.29400 0.00000 0.13940 0.67 Na1 0.29400 0.00000 0.13940 0.33 data_Chao _chemical_name_mineral 'Orthoclase' loop_ _publ_author_name 'Chao S' 'Hargreaves A' 'Taylor W' _journal_name_full 'Mineralogical Magazine' _journal_volume 25 _journal_year 1940 _journal_page_first 498 _journal_page_last 512 _publ_section_title ; The structure of orthoclase. _cod_database_code 1011205 ; _database_code_amcsd 0018075 _chemical_formula_sum 'K Si3 Al O8' _cell_length_a 8.6 _cell_length_b 13.02 _cell_length_c 7.22 _cell_angle_alpha 90 _cell_angle_beta 116.05 _cell_angle_gamma 90 _cell_volume 726.310 _exptl_crystal_density_diffrn 2.545 _symmetry_space_group_name_H-M 'C 1 2/m 1' 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_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K1 0.29170 0.00000 0.13890 1.00000 Si1 0.70970 0.11670 0.34700 1.00000 Al2 0.00970 0.18750 0.22500 0.50000 Si2 0.00970 0.18750 0.22500 0.50000 O1 0.00000 0.15280 0.00000 1.00000 O2 0.66670 0.00000 0.30280 1.00000 O3 0.81940 0.15280 0.22780 1.00000 O4 0.04170 0.31670 0.26110 1.00000 O5 0.17220 0.12780 0.41670 1.00000 data_BUDD11 _chemical_name_mineral 'Buddingtonite' loop_ _publ_author_name 'Mookherjee M' 'Redfern S A T' 'Swainson I' 'Harlov D E' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 31 _journal_year 2004 _journal_page_first 643 _journal_page_last 649 _publ_section_title ; Low-temperature behaviour of ammonium ion in buddingtonite [N(D/H)4AlSi3O8] from neutron powder diffraction Sample: T = 11 K ; _database_code_amcsd 0008919 _chemical_formula_sum 'N D4 (Al Si3) O8' _cell_length_a 8.79182 _cell_length_b 13.11084 _cell_length_c 7.20473 _cell_angle_alpha 90 _cell_angle_beta 116.097 _cell_angle_gamma 90 _cell_volume 745.809 _exptl_crystal_density_diffrn 2.327 _symmetry_space_group_name_H-M 'C 1 2/m 1' _diffrn_ambient_temperature 11 _diffrn_ambient_pressure 100 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_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N 0.29030 0.00000 0.14240 1.00000 0.01452 D1 0.41470 0.01900 0.20660 0.50000 0.03999 D2 0.26140 -0.03110 0.25180 0.50000 0.03999 D3 0.26590 -0.05130 0.02750 0.50000 0.03999 D4 0.21910 0.06340 0.08380 0.50000 0.03999 Al1 0.70700 0.11790 0.34470 0.25000 0.00056 Si1 0.70700 0.11790 0.34470 0.75000 0.00056 Al2 0.01670 0.18810 0.23470 0.25000 0.00243 Si2 0.01670 0.18810 0.23470 0.75000 0.00243 O1 0.00000 0.15800 0.00000 1.00000 -0.00506 O2 0.66070 0.00000 0.29500 1.00000 -0.00506 O3 0.82740 0.15870 0.22520 1.00000 -0.00506 O4 0.03990 0.31230 0.26240 1.00000 -0.00506 O5 0.17130 0.12600 0.40710 1.00000 -0.00506 data_BUDD210 _chemical_name_mineral 'Buddingtonite' loop_ _publ_author_name 'Mookherjee M' 'Redfern S A T' 'Swainson I' 'Harlov D E' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 31 _journal_year 2004 _journal_page_first 643 _journal_page_last 649 _publ_section_title ; Low-temperature behaviour of ammonium ion in buddingtonite [N(D/H)4AlSi3O8] from neutron powder diffraction Sample: T = 210 K ; _database_code_amcsd 0008920 _chemical_formula_sum 'N D4 (Al Si3) O8' _cell_length_a 8.81611 _cell_length_b 13.09609 _cell_length_c 7.20155 _cell_angle_alpha 90 _cell_angle_beta 116.121 _cell_angle_gamma 90 _cell_volume 746.546 _exptl_crystal_density_diffrn 2.325 _symmetry_space_group_name_H-M 'C 1 2/m 1' _diffrn_ambient_temperature 210 _diffrn_ambient_pressure 100 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_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N 0.29490 0.00000 0.14730 1.00000 0.02367 D1 0.41550 0.01980 0.21590 0.50000 0.07414 D2 0.26290 -0.03170 0.24970 0.50000 0.07414 D3 0.27650 -0.04950 0.03540 0.50000 0.07414 D4 0.22470 0.06140 0.08790 0.50000 0.07414 Al1 0.70620 0.11760 0.34560 0.25000 -0.00168 Si1 0.70620 0.11760 0.34560 0.75000 -0.00168 Al2 0.02130 0.19310 0.23730 0.25000 0.00965 Si2 0.02130 0.19310 0.23730 0.75000 0.00965 O1 0.00000 0.15840 0.00000 1.00000 -0.00129 O2 0.66250 0.00000 0.29280 1.00000 -0.00129 O3 0.82670 0.15830 0.22450 1.00000 -0.00129 O4 0.04190 0.31200 0.26310 1.00000 -0.00129 O5 0.16950 0.12640 0.40860 1.00000 -0.00129 data_BUDD280 _chemical_name_mineral 'Buddingtonite' loop_ _publ_author_name 'Mookherjee M' 'Redfern S A T' 'Swainson I' 'Harlov D E' _journal_name_full 'Physics and Chemistry of Minerals' _journal_volume 31 _journal_year 2004 _journal_page_first 643 _journal_page_last 649 _publ_section_title ; Low-temperature behaviour of ammonium ion in buddingtonite [N(D/H)4AlSi3O8] from neutron powder diffraction Sample: T = 280 K ; _database_code_amcsd 0008921 _chemical_formula_sum 'N D4 (Al Si3) O8' _cell_length_a 8.83157 _cell_length_b 13.08541 _cell_length_c 7.20024 _cell_angle_alpha 90 _cell_angle_beta 116.147 _cell_angle_gamma 90 _cell_volume 746.943 _exptl_crystal_density_diffrn 2.324 _symmetry_space_group_name_H-M 'C 1 2/m 1' _diffrn_ambient_temperature 280 _diffrn_ambient_pressure 100 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_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv N 0.29550 0.00000 0.14860 1.00000 0.03027 D1 0.41700 0.02000 0.21860 0.50000 0.09924 D2 0.26470 -0.03600 0.24920 0.50000 0.09924 D3 0.27620 -0.04650 0.03030 0.50000 0.09924 D4 0.22440 0.06250 0.09610 0.50000 0.09924 Al1 0.70650 0.11920 0.34740 0.25000 0.01270 Si1 0.70650 0.11920 0.34740 0.75000 0.01270 Al2 0.02220 0.19360 0.23650 0.25000 0.01079 Si2 0.02220 0.19360 0.23650 0.75000 0.01079 O1 0.00000 0.15840 0.00000 1.00000 0.00317 O2 0.66520 0.00000 0.28980 1.00000 0.00317 O3 0.82650 0.15800 0.22360 1.00000 0.00317 O4 0.04180 0.31230 0.26310 1.00000 0.00317 O5 0.16970 0.12700 0.40960 1.00000 0.00317 data_Hfeldspar _chemical_name_mineral 'H-feldspar' loop_ _publ_author_name 'Paulus H' 'Mueller G' _journal_name_full 'neues Jahrbuch fuer Mineralogie Monatshefte' _journal_year 1988 _journal_page_first 481 _journal_page_last 491 _publ_section_title ; The crystal structure of a hydrogen-feldspar ; _chemical_formula_sum '(Al Si3) H0.9 K0.1 O8' _cell_length_a 7.997(5) _cell_length_b 13.131(8) _cell_length_c 7.185(5) _cell_angle_alpha 90 _cell_angle_beta 116.48(4) _cell_angle_gamma 90 _cell_volume 675.3(10) _diffrn_ambient_temperature 298(3) _diffrn_ambient_pressure 100 _atom_sites_solution_hydrogens 'not found' _symmetry_space_group_name_H-M 'C 1 2/m 1' 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_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_B_iso_or_equiv _atom_site_occupancy M K 0.2634(9) 0.0000 0.1298(9) 3.99 0.1 T1 Al 0.0040(1) 0.1783(1) 0.2210(1) 2.35 0.25 T1 Si 0.0040(1) 0.1783(1) 0.2210(1) 2.35 0.75 T2 Al 0.6855(1) 0.1147(1) 0.3422(1) 2.38 0.25 T2 Si 0.6855(1) 0.1147(1) 0.3422(1) 2.38 0.25 OA1 O 0.0000 0.1488(2) 0.0000 3.99 1.0 OA2 O 0.5981(3) 0.0000 0.2926(4) 3.27 1.0 OB O 0.8166(3) 0.1361(2) 0.2297(3) 5.30 1.0 OC O 0.0131(3) 0.3035(1) 0.2560(3) 4.19 1.0 OD O 0.1913(3) 0.1280(1) 0.4072(3) 5.06 1.0 data_Gasperin _chemical_name_mineral 'Rubicline' loop_ _publ_author_name 'Gasperin M' _journal_name_full 'Acta Crystallographica, Section B' _journal_volume 27 _journal_year 1971 _journal_page_first 854 _journal_page_last 855 _publ_section_title ; Structure cristalline de RbAlSi3O8 _cod_database_code 1001771 ; _database_code_amcsd 0009393 _chemical_formula_sum 'Rb (Al Si3) O8' _cell_length_a 8.82 _cell_length_b 12.992 _cell_length_c 7.161 _cell_angle_alpha 90 _cell_angle_beta 116.4 _cell_angle_gamma 90 _cell_volume 734.999 _exptl_crystal_density_diffrn 2.934 _symmetry_space_group_name_H-M 'C 1 2/m 1' 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_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb1 0.29580 0.00000 0.14680 1.00000 Al1 0.01040 0.19040 0.22270 0.25000 Al2 0.72270 0.11950 0.34400 0.25000 Si1 0.01040 0.19040 0.22270 0.75000 Si2 0.72270 0.11950 0.34400 0.75000 Oa1 0.00000 0.15250 0.00000 1.00000 Oa2 0.66400 0.00000 0.28300 1.00000 Ob 0.83200 0.15960 0.22600 1.00000 Oc 0.04640 0.31450 0.26300 1.00000 Od 0.16820 0.12830 0.40300 1.00000