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#$Date: 2017-09-03 22:29:29 +0300 (Sun, 03 Sep 2017) $
#$Revision: 200144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/00/1000084.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_1000084
loop_
_publ_author_name
'Le Bail, A.'
'Ferey, G.'
'Amoros, P.'
'Beltran-Portier, D.'
_publ_section_title
;
 Structure of vanadyl hydrogenphosphate dihydrate α-VO(HPO₄)
 2H₂O solved from X-ray and neutron powder diffraction
;
_journal_coden_ASTM              EJSCE5
_journal_name_full
;
 European Journal of Solid State and Inorganic Chemistry
;
_journal_page_first              419
_journal_page_last               426
_journal_volume                  26
_journal_year                    1989
_chemical_formula_structural     '(V O) (H P O4) (H2 O)2'
_chemical_formula_sum            'H5 O7 P V'
_chemical_name_systematic
;
Oxovanadium(IV) hydrogenphosphate dihydrate - α
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.4(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.61(1)
_cell_length_b                   7.42(1)
_cell_length_c                   9.47(1)
_cell_volume                     532.4
_refine_ls_R_factor_all          0.034
_cod_database_code               1000084
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+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
V1 V4+ 4 e 0.5248(2) 0.1463(2) 0.2572(2) 1. 0 d
P1 P5+ 4 e 0.269(2) 0.154(2) 0.510(2) 1. 0 d
O1 O2- 4 e 0.301(2) 0.139(2) 0.354(2) 1. 0 d
O2 O2- 4 e 0.386(2) 0.313(2) 0.575(2) 1. 0 d
O3 O2- 4 e 0.328(2) 0.981(2) 0.588(2) 1. 0 d
O4 O2- 4 e 0.068(2) 0.192(2) 0.517(2) 1. 0 d
O5 O2- 4 e 0.717(2) 0.084(2) 0.124(2) 1. 2 d
O6 O2- 4 e 0.580(2) 0.133(2) 0.794(2) 1. 0 d
O7 O2- 4 e 0.967(2) 0.406(2) 0.264(2) 1. 2 d
H1 H1+ 4 e 0.957(3) 0.338(3) 0.341(2) 1. 0 d
H2 H1+ 4 e 0.869(3) 0.471(3) 0.244(3) 1. 0 d
H3 H1+ 4 e 0.691(4) 0.037(4) 0.038(2) 1. 0 d
H4 H1+ 4 e 0.821(3) 0.025(3) 0.157(2) 1. 0 d
H5 H1+ 4 e 0.030(3) 0.169(3) 0.600(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
V4+ 4.000
P5+ 5.000
O2- -2.000
H1+ 1.000
