#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000095.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
_chemical_name_systematic
;
Sodium vanadium phosphate hydroxide (2.6/4/4/1)
;
_chemical_formula_structural       'Na2.57 V4 (P4 O17) (O H)'
_chemical_formula_sum              'H Na2.57 O18 P4 V4'
_publ_section_title
;
Synthesis and crystal structure of Na~1+x~V~4~P~4~O~17~(OH) (x=1.44)
;
loop_
_publ_author_name
  'Le Bail, A'
  'Leblanc, M'
  'Amoros, P'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    87
_journal_year                      1990
_journal_page_first                178
_journal_page_last                 185
_cell_length_a                     13.723(5)
_cell_length_b                     6.314(2)
_cell_length_c                     16.139(4)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1398.4
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
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_type_symbol
_atom_type_oxidation_number
  Na1+   1.000
  V3+    3.110
  P5+    5.000
  O2-   -2.000
  H1+    1.000
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
  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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Na1   0.0214(8) 0. -0.0076(7) 0.0207(9) 0. 0.0219(9)
  Na2   0.0330(13) 0.0097(13) 0.0022(10) 0.0749(24) -0.0434(16) 0.0425(16)
  Na3   0.0603(80) 0. 0.0218(54) 0.1586(165) 0. 0.0340(61)
  V1    0.0054(2) 0. -0.0001(2) 0.0037(2) 0. 0.0065(2)
  V2    0.0071(2) 0. -0.0016(3) 0.0040(2) 0. 0.0092(11)
  V3    0.0071(2) 0. -0.0016(3) 0.0040(2) .0(10) 0.0092(11)
  V4    0.0063(2) 0.0011(1) 0.0009(1) 0.0064(2) 0.0007(1) 0.0063(2)
  P1    0.0069(3) 0. 0.0003(3) 0.0043(3) 0. 0.0058(3)
  P2    0.0048(3) 0. 0.0007(3) 0.0057(3) 0. 0.0059(3)
  P3    0.0060(3) 0. 0.0015(3) 0.0057(3) 0. 0.0072(3)
  P4    0.0068(3) 0. -0.0024(3) 0.0048(3) 0. 0.0100(4)
  O1    0.0118(7) -0.0012(6) 0.0024(6) 0.0049(7) .0000(6) 0.0144(8)
  O2    0.0115(7) 0.0016(6) -0.0035(6) 0.0036(7) 0.0009(6) 0.0154(8)
  O3    0.0085(7) 0.0021(6) 0.0028(6) 0.0058(7) 0.0012(7) 0.0185(9)
  O4    0.0091(7) 0.0010(6) -0.0032(6) 0.0079(8) 0.0031(6) 0.0119(8)
  O5    0.0120(11) 0. -0.0011(9) 0.0081(11) 0. 0.0077(10)
  O6    0.006(1) 0. -0.0005(9) 0.0118(12) 0. 0.0144(12)
  O7    0.0119(11) 0. -0.0016(9) 0.0097(11) 0. 0.0059(10)
  O8    0.0119(11) 0. 0.0038(9) 0.0102(11) 0. 0.0096(11)
  O9    0.0246(14) 0. -0.0094(11) 0.0136(13) 0. 0.0108(12)
  O10   0.0095(12) 0. 0.0057(12) 0.0160(14) 0. 0.0404(19)
  O11   0.008(1) 0. 0.0022(8) 0.0108(11) 0. 0.007(1)
  O12   0.0149(11) 0. 0.0012(9) 0.0075(11) 0. 0.0099(11)
  O13   0.0105(10) 0. -0.0011(8) 0.0054(10) 0. 0.0064(10)
  O14   0.0168(12) 0. -0.0004(9) 0.0055(11) 0. 0.0068(10)
_refine_ls_R_factor_all            0.032
_cod_database_code 1000095