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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000095.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_1000095
loop_
_publ_author_name
'Le Bail, A'
'Leblanc, M'
'Amoros, P'
_publ_section_title
;
Synthesis and crystal structure of Na₁₊ₓV₄P₄O₁₇(OH) (x=1.44)
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              178
_journal_page_last               185
_journal_paper_doi               10.1016/0022-4596(90)90080-H
_journal_volume                  87
_journal_year                    1990
_chemical_formula_structural     'Na2.57 V4 (P4 O17) (O H)'
_chemical_formula_sum            'H Na2.57 O18 P4 V4'
_chemical_name_systematic
;
Sodium vanadium phosphate hydroxide (2.6/4/4/1)
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.723(5)
_cell_length_b                   6.314(2)
_cell_length_c                   16.139(4)
_cell_volume                     1398.4
_refine_ls_R_factor_all          0.032
_cod_database_code               1000095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,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
Na1 Na1+ 4 c 0.2946(1) 0.25 0.8895(1) 1. 0 d
Na2 Na1+ 8 d 0.2650(2) 0.9898(5) 0.1700(2) 0.65(1) 0 d
Na3 Na1+ 4 c 0.2004(9) 0.25 0.1102(7) 0.27(1) 0 d
V1 V3+ 4 c 0.6399 0.25 0.9796 1. 0 d
V2 V3+ 4 c 0.5443(1) 0.25 0.2000(3) 0.88(2) 0 d
V3 V3+ 4 c 0.5435(7) 0.25 0.1786(13) 0.12(2) 0 d
V4 V3+ 8 d 0.9367 0.0015(1) 0.1291 1. 0 d
P1 P5+ 4 c 0.5132(1) 0.25 0.8025(1) 1. 0 d
P2 P5+ 4 c 0.8880(1) 0.25 0.9531(1) 1. 0 d
P3 P5+ 4 c 0.7412(1) 0.25 0.1746(1) 1. 0 d
P4 P5+ 4 c 0.4058(1) 0.25 0.0477(1) 1. 0 d
O1 O2- 8 d 0.4476(1) 0.0566(3) 0.8162(1) 1. 0 d
O2 O2- 8 d 0.3457(1) 0.4410(3) 0.0187(1) 1. 0 d
O3 O2- 8 d 0.1972(1) -0.0466(3) 0.8280(1) 1. 0 d
O4 O2- 8 d 0.4318(1) 0.0469(3) 0.5840(1) 1. 0 d
O5 O2- 4 c 0.1147(2) 0.25 0.9359(2) 1. 0 d
O6 O2- 4 c 0.2791(2) 0.25 0.5623(2) 1. 0 d
O7 O2- 4 c 0.6632(2) 0.25 0.1058(2) 1. 0 d
O8 O2- 4 c 0.1053(2) 0.25 0.6449(2) 1. 0 d
O9 O2- 4 c 0.4146(2) 0.25 0.1425(2) 1. 0 d
O10 O2- 4 c 0.5054(2) 0.25 0.0065(2) 1. 0 d
O11 O2- 4 c 0.6790(2) 0.25 0.2541(2) 1. 0 d
O12 O2- 4 c 0.4848(2) 0.25 0.3056(2) 1. 0 d
O13 O2- 4 c 0.0466(2) 0.25 0.7909(2) 1. 0 d
O14 O2- 4 c 0.9115(2) 0.25 0.0478(2) 1. 0 d
H1 H1+ 4 c 0.1105(47) 0.25 0.9977(7) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
V3+ 3.110
P5+ 5.000
O2- -2.000
H1+ 1.000
