#------------------------------------------------------------------------------ #$Date: 2017-09-02 16:29:12 +0300 (Sat, 02 Sep 2017) $ #$Revision: 200128 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/00/13/1001380.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_1001380 loop_ _publ_author_name 'Leclaire, A.' 'Borel, M. M.' 'Grandin, A.' 'Raveau, B.' _publ_section_title ; A novel form of molybdenum(V) phosphate: \d-KMo~2~P~3~O~13~ ; _journal_coden_ASTM ZEKRDZ _journal_issue 1-4 _journal_name_full ; Zeitschrift f\"ur Kristallographie ; _journal_page_first 77 _journal_page_last 83 _journal_paper_doi 10.1524/zkri.1989.188.14.77 _journal_volume 188 _journal_year 1989 _chemical_formula_structural 'K (Mo2 P3 O13)' _chemical_formula_sum 'K Mo2 O13 P3' _chemical_name_systematic ; Potassium tecto-dimolybdeno(V)triphosphate - \d ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_Int_Tables_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 56.488(8) _cell_angle_beta 55.588(7) _cell_angle_gamma 68.868(7) _cell_formula_units_Z 1 _cell_length_a 8.846(8) _cell_length_b 8.846(9) _cell_length_c 10.01(1) _cell_volume 537.5 _refine_ls_R_factor_all 0.022 _cod_database_code 1001380 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_Wyckoff_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_attached_hydrogens _atom_site_calc_flag Mo1 Mo5+ 2 i 0.00751(2) 0.17364(2) 0.16264(2) 0.5 0 d Mo2 Mo5+ 2 i 0.34382(2) 0.33738(2) 0.32635(2) 0.5 0 d P1 P5+ 2 i 0.26056(7) 0.48946(7) -0.01052(7) 0.5 0 d P2 P5+ 2 i 0.08727(7) -0.26151(7) 0.35204(7) 0.5 0 d P3 P5+ 2 i -0.1780(2) -0.1480(2) 0.2390(2) 0.5 0 d K1 K1+ 1 d 0.5 0. 0. 0.5 0 d K2 K1+ 1 h 0.5 0.5 0.5 0.5 0 d O1 O2- 2 i -0.0816(2) 0.3959(2) 0.0006(2) 0.5 0 d O2 O2- 2 i 0.1977(2) 0.1501(3) -0.1011(2) 0.5 0 d O3 O2- 2 i 0.2327(2) 0.2916(2) 0.0600(3) 0.5 0 d O4 O2- 2 i 0.1477(2) -0.0693(2) 0.2543(2) 0.5 0 d O5 O2- 2 i -0.1649(2) 0.0411(2) 0.1981(3) 0.5 0 d O6 O2- 2 i -0.1220(3) 0.1973(3) 0.3516(3) 0.5 0 d O7 O2- 2 i 0.3147(2) 0.4996(2) 0.1041(2) 0.5 0 d O8 O2- 2 i 0.5842(2) 0.4398(3) 0.2087(2) 0.5 0 d O9 O2- 2 i 0.2462(2) 0.6009(2) 0.3503(3) 0.5 0 d O10 O2- 2 i 0.3327(2) 0.2453(2) 0.5695(2) 0.5 0 d O11 O2- 2 i 0.0741(2) 0.3017(3) 0.4590(2) 0.5 0 d O12 O2- 2 i 0.4264(3) 0.1490(3) 0.3023(3) 0.5 0 d O13 O2- 2 i 0.0109(2) -0.2605(2) 0.2392(2) 0.5 0 d loop_ _atom_type_symbol _atom_type_oxidation_number Mo5+ 5.000 P5+ 5.000 K1+ 1.000 O2- -2.000