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data_31897-ICSD
#?2009 by Fachinformationszentrum Karlsruhe, and the U.S. Secretary of
#Commerce on behalf of the United States.  All rights reserved.
_database_code_ICSD                31897
_audit_creation_date               1985/07/17
_audit_update_record               2007/08/01
_chemical_name_systematic
;
Trihydrogen Dodecatungstophosphate(V)
;
_chemical_formula_structural       'H3 (P W12 O40)'
_chemical_formula_sum              'H3 O40 P1 W12'
_publ_section_title
;
The structure and formula of 12-phosphotungstic acid
;
loop_
_citation_id
_citation_journal_abbrev
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary
;
Proceedings of the Royal Society of London, Series A: Mathematical
and Physical Sciences (76,1906-)
;
1934 144 75 100 PRLAAZ
_publ_author_name                  'Keggin, J.F.'
_cell_length_a                     12.165(5)
_cell_length_b                     12.165(5)
_cell_length_c                     12.165(5)
_cell_angle_alpha                  90.
_cell_angle_beta                   90.
_cell_angle_gamma                  90.
_cell_volume                       1800.26
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P n -3 m S'
_symmetry_Int_Tables_number        224
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
  1        'y+.5, x+.5, -z+.5'
  2        'z+.5, x+.5, -y+.5'
  3        'z+.5, y+.5, -x+.5'
  4        'y+.5, z+.5, -x+.5'
  5        'x+.5, z+.5, -y+.5'
  6        'x+.5, y+.5, -z+.5'
  7        'y+.5, -x+.5, z+.5'
  8        'z+.5, -x+.5, y+.5'
  9        'z+.5, -y+.5, x+.5'
10        'y+.5, -z+.5, x+.5'
11        'x+.5, -z+.5, y+.5'
12        'x+.5, -y+.5, z+.5'
13        '-y+.5, x+.5, z+.5'
14        '-z+.5, x+.5, y+.5'
15        '-z+.5, y+.5, x+.5'
16        '-y+.5, z+.5, x+.5'
17        '-x+.5, z+.5, y+.5'
18        '-x+.5, y+.5, z+.5'
19        '-y+.5, -x+.5, -z+.5'
20        '-z+.5, -x+.5, -y+.5'
21        '-z+.5, -y+.5, -x+.5'
22        '-y+.5, -z+.5, -x+.5'
23        '-x+.5, -z+.5, -y+.5'
24        '-x+.5, -y+.5, -z+.5'
25        '-y, -x, z'
26        '-z, -x, y'
27        '-z, -y, x'
28        '-y, -z, x'
29        '-x, -z, y'
30        '-x, -y, z'
31        '-y, x, -z'
32        '-z, x, -y'
33        '-z, y, -x'
34        '-y, z, -x'
35        '-x, z, -y'
36        '-x, y, -z'
37        'y, -x, -z'
38        'z, -x, -y'
39        'z, -y, -x'
40        'y, -z, -x'
41        'x, -z, -y'
42        'x, -y, -z'
43        'y, x, z'
44        'z, x, y'
45        'z, y, x'
46        'y, z, x'
47        'x, z, y'
48        'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
H1+        1
O2-        -2
P5+        5
W6+        6
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
P1 P5+ 2 a 0 0 0 1. 0
O1 O2- 8 e 0.08 0.08 0.08 1. 0
O2 O2- 24 k 0.08 0.08 0.766 1. 0
O3 O2- 24 k 0.123 0.123 0.292 1. 0
O4 O2- 24 k 0.312 0.312 0.992 1. 0
W1 W6+ 24 k 0.205 0.205 0.006 1. 0
#Position of 6 Elements of H Are Undetermined.
#End of data_31897-ICSD
xi2004-emuch@163.com
5Â¥2009-07-20 21:52:11
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