#------------------------------------------------------------------------------ #$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $ #$Revision: 176429 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/53/09/1530972.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1530972 loop_ _publ_author_name 'Wang, S.-L.' 'Lii, K.-H.' 'Wang, C.-C.' _publ_section_title ; Mo3 P5 Si O19: A Molybdenum Phosphate Containing a Confacial Bioctahedral Molybdenum(III) Dimer with a Mo-Mo Bond ; _journal_name_full 'Journal of Solid State Chemistry' _journal_page_first 409 _journal_page_last 413 _journal_volume 74 _journal_year 1988 _chemical_formula_sum 'Mo3 O19 P5 Si' _chemical_name_systematic 'Mo3 (P5 Si O19)' _space_group_IT_number 173 _symmetry_space_group_name_Hall 'P 6c' _symmetry_space_group_name_H-M 'P 63' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_formula_units_Z 4 _cell_length_a 14.692 _cell_length_b 14.692 _cell_length_c 7.394 _cell_volume 1382.203 _citation_journal_id_ASTM JSSCBI _cod_data_source_file Wang_JSSCBI_1988_1630.cif _cod_data_source_block Mo3O19P5Si1 _cod_original_formula_sum 'Mo3 O19 P5 Si1' _cod_database_code 1530972 loop_ _symmetry_equiv_pos_as_xyz x,y,z x-y,x,z+1/2 -y,x-y,z -x,-y,z+1/2 -x+y,-x,z y,-x+y,z+1/2 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv Si1 Si+4 0.3333 0.6667 -0.236 1 0.0 O12 O-2 0.045 0.254 -0.363 1 0.0 O6 O-2 0.736 0.452 0.777 1 0.0 O13 O-2 0.962 0.421 0.307 1 0.0 O2 O-2 0.3333 0.6667 -0.442 1 0.0 O5 O-2 -0.1473 0.2854 -0.016 1 0.0 P4 P+5 0 0 0.272 0.55 0.0 O11 O-2 0.129 0.323 0.296 1 0.0 P1 P+5 -0.19 0.2462 0.7902 1 0.0 Si2 Si+4 0.3333 0.6667 0.347 1 0.0 Mo2 Mo+3 0.006 0.3375 0.4775 1 0.0 O8 O-2 0.2166 0.6182 -0.147 1 0.0 O4 O-2 0.0323 0.2346 -0.035 1 0.0 O7 O-2 0.926 0.882 0.316 1 0.0 O9 O-2 0.103 0.47 0.621 1 0.0 P5 P+5 0 0 0.346 0.45 0.0 P3 P+5 0.1026 0.521 -0.204 1 0.0 O3 O-2 -0.098 0.207 0.322 1 0.0 O10 O-2 -0.1099 0.3034 0.647 1 0.0 P2 P+5 0.0853 0.2291 0.7969 1 0.0 O14 O-2 0 0 0.054 1 0.0 Mo1 Mo+3 -0.0085 0.3272 0.125 1 0.0 O1 O-2 0.085 0.459 -0.0306 1 0.0