#------------------------------------------------------------------------------ #$Date: 2023-03-24 18:37:27 +0200 (Fri, 24 Mar 2023) $ #$Revision: 282053 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/44/9004473.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_9004473 loop_ _publ_author_name 'Hawthorne, F. C.' 'Cooper, M. A.' 'Taylor, M. C.' _publ_section_title ; Refinement of the crystal structure of tadzhikite ; _journal_name_full 'The Canadian Mineralogist' _journal_page_first 817 _journal_page_last 822 _journal_volume 36 _journal_year 1998 _chemical_compound_source 'Dara-i-Pioz, Tadzhikistan' _chemical_formula_sum ;Al0.07 B4 Ca4 Ce8 Dy4 Er4 Fe0.3 Gd4 H12 La8 Mn0.04 Na2 Nd8 O38 Pr4 Si4 Sm4 Ti0.56 Y2 ; _chemical_name_mineral Tadzhikite-(Ce) _space_group_IT_number 13 _symmetry_space_group_name_Hall '-P 2ya' _symmetry_space_group_name_H-M 'P 1 2/a 1' _cell_angle_alpha 90 _cell_angle_beta 111.39 _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 19.058 _cell_length_b 4.729 _cell_length_c 10.321 _cell_volume 866.112 _database_code_amcsd 0005547 _exptl_crystal_density_diffrn 29.551 _cod_original_formula_sum ;Si4 Ti.56 Fe.3 Al.07 Mn.04 B4 Ca4 (Y2 Na2) (Ce8 Nd8 La8 Dy4 Pr4 Gd4 Sm4 Er4) (O38 H12) ; _cod_database_code 9004473 loop_ _space_group_symop_operation_xyz x,y,z 1/2-x,y,-z 1/2+x,-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 Si1 0.019(1) 0.028(2) 0.013(1) 0.000(1) 0.006(1) 0.000(1) Si2 0.019(2) 0.027(2) 0.012(1) 0.001(1) 0.006(1) 0.000(1) Ti 0.019(1) 0.030(2) 0.014(1) 0.001(1) 0.002(1) -0.003(1) Fe 0.019(1) 0.030(2) 0.014(1) 0.001(1) 0.002(1) -0.003(1) Al 0.019(1) 0.030(2) 0.014(1) 0.001(1) 0.002(1) -0.003(1) Mn 0.019(1) 0.030(2) 0.014(1) 0.001(1) 0.002(1) -0.003(1) B1 0.015(4) 0.027(6) 0.009(4) 0.002(5) 0.004(4) 0.001(4) B2 0.017(5) 0.022(5) 0.008(4) 0.001(4) 0.005(3) 0.004(4) Ca1 0.022(1) 0.029(1) 0.011(1) 0.000(1) 0.007(1) 0.001(1) Ca2 0.017(1) 0.030(1) 0.013(1) 0.000(1) 0.007(1) -0.001(1) Y2 0.017(1) 0.030(1) 0.013(1) 0.000(1) 0.007(1) -0.001(1) Na2 0.017(1) 0.030(1) 0.013(1) 0.000(1) 0.007(1) -0.001(1) O1 0.030(4) 0.032(4) 0.016(3) 0.005(4) 0.009(3) 0.002(3) OH1 0.030(4) 0.032(4) 0.016(3) 0.005(4) 0.009(3) 0.002(3) O2 0.024(4) 0.034(5) 0.020(4) 0.000(4) 0.006(3) 0.002(3) O3 0.029(4) 0.036(5) 0.020(4) 0.010(4) 0.005(3) -0.001(3) OH3 0.029(4) 0.036(5) 0.020(4) 0.010(4) 0.005(3) -0.001(3) O4 0.029(4) 0.032(4) 0.021(4) -0.001(4) 0.013(3) 0.002(3) OH4 0.029(4) 0.032(4) 0.021(4) -0.001(4) 0.013(3) 0.002(3) O5 0.032(4) 0.043(5) 0.019(4) 0.007(4) 0.011(3) 0.003(4) O6 0.029(4) 0.036(5) 0.019(4) 0.002(4) 0.011(3) 0.002(3) O7 0.022(4) 0.037(5) 0.017(3) -0.004(4) 0.006(3) 0.000(3) OH7 0.022(4) 0.037(5) 0.017(3) -0.004(4) 0.006(3) 0.000(3) O8 0.036(5) 0.035(5) 0.014(3) 0.002(4) 0.004(3) 0.002(3) OH8 0.036(5) 0.035(5) 0.014(3) 0.002(4) 0.004(3) 0.002(3) O9 0.025(4) 0.037(5) 0.028(4) -0.004(4) 0.013(3) -0.005(4) O10 0.022(4) 0.038(5) 0.020(4) 0.002(4) 0.007(3) 0.003(3) O11 0.028(4) 0.038(5) 0.018(3) -0.010(4) 0.008(3) -0.001(3) OH11 0.028(4) 0.038(5) 0.018(3) -0.010(4) 0.008(3) -0.001(3) O12 0.037(7) 0.038(7) 0.010(4) 0 0.008(4) 0 O13 0.025(6) 0.032(6) 0.024(5) 0 0.010(4) 0 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 Si1 .1025(2) .4847(8) .6480(3) 1.0 0.020(1) Si2 .3870(2) .4963(8) .8365(3) 1.0 0.020(1) Ti 0 0 0 0.56 0.022(1) Fe 0 0 0 0.30 0.022(1) Al 0 0 0 0.07 0.022(1) Mn 0 0 0 0.04 0.022(1) B1 .1724(6) .5238(28) .4515(9) 1.0 0.017(3) B2 .2465(6) .4582(25) .8650(10) 1.0 0.015(3) Ca1 .2521(1) .0011(5) .3402(2) 1.0 0.021(1) Ca2 .3443(1) .9615(4) .0703(1) 0.43 0.020(1) Y2 .3443(1) .9615(4) .0703(1) 0.45 0.020(1) Na2 .3443(1) .9615(4) .0703(1) 0.12 0.020(1) Ce1 .0385(9) .0147(16) .3593(5) 0.18000 0.011(1) Nd1 .0385(9) .0147(16) .3593(5) 0.09000 0.011(1) La1 .0385(9) .0147(16) .3593(5) 0.04000 0.011(1) Dy1 .0385(9) .0147(16) .3593(5) 0.03000 0.011(1) Pr1 .0385(9) .0147(16) .3593(5) 0.02000 0.011(1) Gd1 .0385(9) .0147(16) .3593(5) 0.02000 0.011(1) Sm1 .0385(9) .0147(16) .3593(5) 0.02000 0.011(1) Er1 .0385(9) .0147(16) .3593(5) 0.01000 0.011(1) Ce2 -.0475(7) .0809(45) .6369(10) 0.03000 0.011(1) Nd2 -.0475(7) .0809(45) .6369(10) 0.02000 0.011(1) La2 -.0475(7) .0809(45) .6369(10) 0.01000 0.011(1) Ce3 .0371(8) .1225(52) .3585(12) 0.03000 0.011(1) Nd3 .0371(8) .1225(52) .3585(12) 0.01000 0.011(1) La3 .0371(8) .1225(52) .3585(12) 0.01000 0.011(1) Ce4 .0474(11) .0230(16) .3628(5) 0.17000 0.011(1) Nd4 .0474(11) .0230(16) .3628(5) 0.08000 0.011(1) La4 .0474(11) .0230(16) .3628(5) 0.04000 0.011(1) Dy4 .0474(11) .0230(16) .3628(5) 0.03000 0.011(1) Pr4 .0474(11) .0230(16) .3628(5) 0.02000 0.011(1) Gd4 .0474(11) .0230(16) .3628(5) 0.02000 0.011(1) Sm4 .0474(11) .0230(16) .3628(5) 0.02000 0.011(1) Er4 .0474(11) .0230(16) .3628(5) 0.01000 0.011(1) O1 .4567(5) .2525(9) .4341(8) 0.20000 0.026(3) O-H1 .4567(5) .2525(9) .4341(8) 0.80000 0.026(3) O2 .3226(5) .3155(19) .2430(8) 1.00000 0.027(3) O3 .0719(4) .7002(19) .7329(8) 0.35000 0.030(3) O-H3 .0719(4) .7002(19) .7329(8) 0.65000 0.030(3) O4 .1329(5) .6660(18) .5416(8) 0.80000 0.026(3) O-H4 .1329(5) .6660(18) .5416(8) 0.20000 0.026(3) O5 .4619(5) .1964(20) .1308(8) 1.00000 0.031(3) O6 .2537(5) .7545(19) .1398(8) 1.00000 0.027(3) O7 .1673(5) .2288(19) .4473(8) 0.35000 0.026(3) O-H7 .1673(5) .2288(19) .4473(8) 0.65000 0.026(3) O8 .1330(5) .6713(20) .3096(8) 0.65000 0.030(3) O-H8 .1330(5) .6713(20) .3096(8) 0.35000 0.030(3) O9 .3125(5) .3286(20) .8392(8) 1.00000 0.029(3) O10 .0864(4) .7294(20) .0431(8) 1.00000 0.027(3) O11 .0538(5) .2578(20) .1584(8) 0.65000 0.028(3) O-H11 .0538(5) .2578(20) .1584(8) 0.35000 0.028(3) O12 .25 .3315 0 1.00000 0.029(4) O13 .25 .6494 .5 1.00000 0.027(4) loop_ _cod_entry_issue_id _cod_entry_issue_origin _cod_entry_issue_severity _cod_entry_issue_description 1 upstream warning ; In the table of atomic positions and displacement factors of the original publication RE1, RE2, RE3, RE4 disorder sites are defined. In the upstream CIF these sites are represented by providing several atom entries with same coordinates, but different occupancies (for example, the RE1 site is represented by the Ce1, Nd1, La1, Dy1, Pr1, Gd1, Sm1, Er1 atom entries). However, such representation results in atom bumps (atoms that are too close to each other). ;