data_1001568
_chemical_name_systematic
;
Pentacadmium tecto-divanado(III)vanado(IV)hexaphosphate
;
_chemical_formula_structural       'Cd5 (V3 P6 O25)'
_chemical_formula_sum              'Cd5 O25 P6 V3'
_publ_section_title
;
A new mixed-valent vanadium phosphate with a tunnel structure
Cd~5~V~3~P~6~O~25~
;
loop_
_publ_author_name
  'Crespoa, P'
  'Grandin, A'
  'Borel, M M'
  'Leclaire, A'
  'Raveau, B'
_journal_name_full                 'Journal of Solid State Chemistry'
_journal_coden_ASTM                JSSCBI
_journal_volume                    105
_journal_year                      1993
_journal_page_first                307
_journal_page_last                 312
_cell_length_a                     16.861(1)
_cell_length_b                     4.710(1)
_cell_length_c                     24.160(2)
_cell_angle_alpha                  90
_cell_angle_beta                   103.07(1)
_cell_angle_gamma                  90
_cell_volume                       1869.0
_cell_formula_units_Z              4
_symmetry_space_group_name_H-M     'C 1 2/c 1'
_symmetry_Int_Tables_number        15
_symmetry_cell_setting             monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,y,1/2-z'
  '-x,-y,-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2+y,1/2-z'
  '1/2-x,1/2-y,-z'
  '1/2+x,1/2-y,1/2+z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Cd2+   2.000
  V4+    4.000
  V3+    3.000
  P5+    5.000
  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
  Cd1   Cd2+   4 a 0. 0. 0. 1.  0 d
  Cd2   Cd2+   8 f 0.16719(2) 0.4781(1) 0.20952(2) 1.  0 d
  Cd3   Cd2+   8 f 0.44023(2) -0.0237(1) 0.11704(2) 1.  0 d
  V1    V4+    4 e 0. -0.0605(3) 0.25 1.  0 d
  V2    V3+    8 f 0.26883(4) 0.4943(2) 0.41304(3) 1.  0 d
  P1    P5+    8 f 0.32368(7) 0.5112(4) 0.17458(5) 1.  0 d
  P2    P5+    8 f 0.07178(8) -0.0450(3) 0.14065(6) 1.  0 d
  P3    P5+    8 f 0.15001(8) 0.4724(3) 0.00305(5) 1.  0 d
  O1    O2-    4 e 0. 0.277(2) 0.25 1.  0 d
  O2    O2-    8 f 0.0627(3) 0.803(1) 0.1967(2) 1.  0 d
  O3    O2-    8 f 0.0950(3) 0.847(1) 0.3118(2) 1.  0 d
  O4    O2-    8 f 0.1681(3) 0.271(1) 0.3622(2) 1.  0 d
  O5    O2-    8 f 0.3653(3) 0.705(1) 0.4636(2) 1.  0 d
  O6    O2-    8 f 0.2891(3) 0.1618(9) 0.4579(2) 1.  0 d
  O7    O2-    8 f 0.3436(3) 0.360(1) 0.3644(2) 1.  0 d
  O8    O2-    8 f 0.2452(3) 0.8139(9) 0.3538(2) 1.  0 d
  O9    O2-    8 f 0.1834(3) 0.6242(9) 0.4512(2) 1.  0 d
  O10   O2-    8 f 0.3005(3) 0.612(1) 0.2300(2) 1.  0 d
  O11   O2-    8 f 0.0644(3) 0.2750(9) 0.1483(2) 1.  0 d
  O12   O2-    8 f 0.0032(3) 0.859(1) 0.0918(2) 1.  0 d
  O13   O2-    8 f 0.0693(3) 0.625(1) -0.0221(2) 1.  0 d
_refine_ls_R_factor_all            0.029