#------------------------------------------------------------------------------ #$Date: 2024-04-18 18:56:43 +0300 (Thu, 18 Apr 2024) $ #$Revision: 291269 $ #$URL: file:///home/coder/svn-repositories/cod/cif/9/00/17/9001785.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_9001785 loop_ _publ_author_name 'Bonazzi, P.' 'Mazzi, F.' _publ_section_title ;Bottinoite, Ni(H2O)6[Sb(OH)6]2: Crystal structure, twinning and hydrogen-bond model Sample: BS2, synthetic Note: U(1,2) for Sb1 and Sb3 changed to match symmetry constraints. ; _journal_name_full 'American Mineralogist' _journal_page_first 1494 _journal_page_last 1500 _journal_volume 81 _journal_year 1996 _chemical_formula_sum 'Ni O18 Sb2' _chemical_name_mineral Bottinoite _space_group_IT_number 143 _symmetry_space_group_name_Hall 'P 3' _symmetry_space_group_name_H-M 'P 3' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_length_a 16.060 _cell_length_b 16.060 _cell_length_c 9.792 _cell_formula_units_Z 6 _cell_volume 2187.223 _database_code_amcsd 0001841 _exptl_crystal_density_diffrn 2.688 _cod_original_formula_sum 'Sb2 Ni O18' _cod_database_code 9001785 loop_ _space_group_symop_operation_xyz x,y,z -y,x-y,z -x+y,-x,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 Sb1 0.01700 0.01700 0.00300 0.00850 0.00000 0.00000 Sb2 0.01000 0.01000 0.00600 0.00500 0.00000 0.00000 Sb3 0.00500 0.00500 0.04200 0.00250 0.00000 0.00000 Sb4 0.01400 0.01400 0.00200 0.00700 0.00000 0.00000 Sb5 0.01000 0.01000 0.01800 0.00500 0.00000 0.00000 Sb6 0.00800 0.00800 0.01800 0.00400 0.00000 0.00000 Sb7 0.00800 0.00900 0.01800 0.00300 0.00100 0.00300 Sb8 0.01400 0.01400 0.00200 0.00800 -0.00100 0.00000 Ni1 0.01000 0.00500 0.03100 0.00400 0.00000 -0.00300 Ni2 0.01300 0.02000 0.00100 0.00900 -0.00100 -0.00400 O1 0.02800 0.00500 0.05800 0.01000 -0.00700 0.00500 O2 0.02100 0.04600 0.00100 0.00300 -0.00400 0.00400 O3 0.01800 0.01200 0.04200 -0.00500 -0.01500 -0.01300 O4 0.01500 0.02300 0.00600 0.01100 -0.00800 -0.00200 O5 0.01700 0.01900 0.00700 0.01000 -0.00400 -0.00200 O6 0.02500 0.01100 0.02200 0.01700 -0.00100 -0.00100 O7 0.04300 0.02100 0.03000 0.02800 -0.00900 0.00000 O8 0.02700 0.02900 0.00400 0.01800 -0.00200 -0.00500 O9 0.01200 0.01100 0.05000 0.00600 0.00900 -0.01400 O10 0.02000 0.02000 0.01500 0.00900 -0.00500 0.00300 O11 0.03100 0.00700 0.01500 0.01400 -0.01100 -0.00800 O12 0.03100 0.03900 0.02100 0.02700 -0.02400 -0.01600 O13 0.02200 0.05700 0.00600 0.02100 0.01100 0.00800 O14 0.01300 0.01300 0.01500 0.00600 0.00300 0.01400 O15 0.02600 0.02700 0.01200 0.00500 0.00000 0.01800 O16 0.01500 0.05400 0.04800 0.02600 0.00900 0.03400 O17 0.01300 0.04000 0.00700 0.00000 0.00300 0.00300 O18 0.00300 0.02700 0.04500 -0.00400 -0.00900 -0.00900 O19 0.02900 0.01000 0.03100 0.00900 0.00200 0.00600 O20 0.01800 0.01800 0.01900 0.00500 0.00700 0.00700 O21 0.00500 0.00700 0.00400 0.00100 0.00000 0.00400 O22 0.02500 0.03000 0.01300 0.02400 -0.00900 -0.01200 O23 0.02200 0.00600 0.00700 0.00800 0.00500 0.00100 O24 0.01700 0.01400 0.02200 -0.00400 -0.00200 0.00600 O25 0.03100 0.03300 0.01800 0.03000 -0.01100 -0.00200 O26 0.01200 0.01600 0.00600 0.01000 0.00100 -0.00200 O27 0.00500 0.02900 0.01700 0.00900 0.00600 -0.00300 O28 0.00700 0.02000 0.00900 0.00600 -0.00500 0.00500 O29 0.02000 0.00600 0.01700 0.01100 0.00000 -0.00300 O30 0.01200 0.00900 0.01700 0.00200 0.00500 0.00700 O31 0.00300 0.01600 0.00700 -0.00500 -0.00400 0.00500 O32 0.01800 0.02900 0.01800 0.01300 -0.00500 -0.00400 O33 0.03100 0.01400 0.00400 0.00900 -0.00500 0.00300 O34 0.02200 0.03600 0.03400 0.02300 -0.01300 -0.00900 O35 0.00400 0.01900 0.00700 0.00400 0.00400 -0.00200 O36 0.01000 0.01600 0.02400 0.00400 -0.00600 0.00700 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_attached_hydrogens Sb1 0.00000 0.00000 0.00000 0 Sb2 0.66667 0.33333 -0.08830 0 Sb3 0.33333 0.66667 -0.00210 0 Sb4 0.00000 0.00000 0.49740 0 Sb5 0.66667 0.33333 0.41850 0 Sb6 0.33333 0.66667 0.49870 0 Sb7 0.32830 -0.00660 0.47040 0 Sb8 0.66780 0.00550 0.44960 0 Ni1 0.33790 0.00800 -0.03110 0 Ni2 0.66390 -0.00650 -0.05050 0 O1 0.03200 0.11700 -0.12000 1 O2 0.11400 0.08100 0.11200 1 O3 0.57900 0.22100 -0.20000 1 O4 0.69700 0.25400 0.02700 1 O5 0.30200 0.55400 0.11900 1 O6 0.36400 0.78300 -0.10900 1 O7 0.31500 0.09700 -0.15900 2 O8 0.42600 0.11600 0.09300 2 O9 0.45400 0.03600 -0.14700 2 O10 0.36300 -0.08500 0.08800 2 O11 0.25300 -0.10700 -0.15600 2 O12 0.21500 -0.02800 0.09100 2 O13 0.58200 0.02700 0.07000 2 O14 0.69300 0.11100 -0.16000 2 O15 0.78100 0.08100 0.07000 2 O16 0.75400 -0.03200 -0.17800 2 O17 0.63300 -0.12600 0.06700 2 O18 0.55300 -0.09100 -0.17200 2 O19 0.06400 0.11200 0.36600 1 O20 0.11500 0.04200 0.61100 1 O21 0.55000 0.26900 0.53500 1 O22 0.62300 0.22000 0.30200 1 O23 0.26300 0.55000 0.61500 1 O24 0.39500 0.77800 0.37700 1 O25 0.26000 0.03900 0.34400 1 O26 0.37800 0.11300 0.57800 1 O27 0.44700 0.06000 0.34700 1 O28 0.40000 -0.05000 0.58500 1 O29 0.28100 -0.12300 0.34600 1 O30 0.21100 -0.07400 0.58100 1 O31 0.61800 0.07400 0.56700 1 O32 0.73200 0.11600 0.32600 1 O33 0.77900 0.05500 0.56200 1 O34 0.70700 -0.06700 0.33000 1 O35 0.60700 -0.10800 0.56700 1 O36 0.55100 -0.04000 0.33700 1 loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0001841