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#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/18/1001813.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_1001813
_chemical_name_systematic
;
Dipotassium tecto-divanado(IV)tetraphosphate(V)
;
_chemical_formula_structural       'K2 (V2 P4 O15)'
_chemical_formula_sum              'K2 O15 P4 V2'
_publ_section_title
;
A V(IV) tetraphosphate with a tunnel structure K2 (V O)2 P4 O13
;
loop_
_publ_author_name
  'Borel, M M'
  'Leclaire, A'
  'Chardon, J'
  'Provost, J'
  'Rebbah, H'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    132
_journal_year                      1997
_journal_page_first                41
_journal_page_last                 46
_cell_length_a                     22.181(2)
_cell_length_b                     11.564(1)
_cell_length_c                     9.548(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2449.1
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  V4+    4.000
  P5+    5.000
  K1+    1.000
  O2-   -2.000
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
  V1    V4+    8 c 0.0304(1) 0.1198(2) 0.2578(2) 1.  0 d
  V2    V4+    8 c 0.22498(9) -0.0687(2) -0.0163(2) 1.  0 d
  P1    P5+    8 c 0.0299(1) 0.3814(3) 0.1254(3) 1.  0 d
  P2    P5+    8 c 0.1131(1) 0.5596(2) 0.2191(3) 1.  0 d
  P3    P5+    8 c 0.3086(1) 0.1510(2) -0.0201(3) 1.  0 d
  P4    P5+    8 c 0.1675(1) 0.0270(2) 0.2708(3) 1.  0 d
  K1    K1+    8 c -0.0619(1) 0.1544(2) -0.0661(3) 1.  0 d
  K2    K1+    8 c 0.1351(1) 0.1998(2) -0.0365(3) 1.  0 d
  O1    O2-    8 c 0.0361(4) 0.0856(6) 0.0959(7) 1.  0 d
  O2    O2-    8 c 0.0204(3) -0.0394(6) 0.3326(7) 1.  0 d
  O3    O2-    8 c 0.1190(3) 0.1151(6) 0.2973(7) 1.  0 d
  O4    O2-    8 c 0.0416(3) 0.2917(6) 0.2393(8) 1.  0 d
  O5    O2-    8 c -0.0608(3) 0.1418(5) 0.2559(8) 1.  0 d
  O6    O2-    8 c 0.0239(3) 0.1714(5) 0.4821(7) 1.  0 d
  O7    O2-    8 c 0.2759(3) 0.8834(7) 0.0824(7) 1.  0 d
  O8    O2-    8 c 0.2712(3) -0.0729(6) 0.8050(7) 1.  0 d
  O9    O2-    8 c 0.1626(3) -0.0253(6) 0.1262(8) 1.  0 d
  O10   O2-    8 c 0.1839(3) 0.7760(6) -0.0516(8) 1.  0 d
  O11   O2-    8 c 0.2459(3) 0.1038(5) -0.0141(7) 1.  0 d
  O12   O2-    8 c 0.1446(3) -0.0163(6) 0.8443(7) 1.  0 d
  O13   O2-    8 c 0.0915(3) 0.4573(6) 0.1211(8) 1.  0 d
  O14   O2-    8 c 0.3410(3) 0.1299(7) 0.1257(8) 1.  0 d
  O15   O2-    8 c 0.3470(3) 0.0796(6) 0.8751(8) 1.  0 d
_refine_ls_R_factor_all            0.043
_cod_database_code 1001813
_journal_paper_doi 10.1006/jssc.1997.7404