data_2002159
_chemical_name_systematic
;
Calcium copper oxovanadium(IV) bis(phosphate(V))
;
_chemical_formula_structural       'Ca Cu (V O) (P O4)2'
_chemical_formula_sum              'Ca Cu O9 P2 V'
_publ_section_title
;
Zur Kenntnis eines Vanadyl-Oxocuprat-Phosphats Ca Cu (V O) (P O4)2 mit
Cu2+ auf Positionen der (V O)2+ Ionen und einem Beitrag zur
kupferreicheren Phase Ca Cu1.13 (V O)0.87 (P O4)2
;
loop_
_publ_author_name
  'Meyer, S'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    53
_journal_year                      1998
_journal_page_first                521
_journal_page_last                 526
_cell_length_a                     9.7075(10)
_cell_length_b                     9.6032(10)
_cell_length_c                     6.913(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       644.5
_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
  Ca2+   2.000
  V4+    4.000
  O2-   -2.000
  Cu2+   2.000
  P5+    5.000
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
  Ca1   Ca2+   4 c 0.44158(5) 0.25 0.13068(7) 1.  0 d
  V1    V4+    4 c 0.18112(10) 0.25 0.7540(2) 0.72  0 d
  O1    O2-    4 c 0.0435(5) 0.25 0.8740(7) 0.72  0 d
  Cu1   Cu2+   4 c 0.2186(2) 0.25 0.7189(3) 0.28  0 d
  P1    P5+    8 d 0.30406(4) 0.95902(4) 0.87564(6) 1.  0 d
  Cu2   Cu2+   4 a 0.5 0.5 0.5 0.72  0 d
  V2    V4+    8 d 0.5034(10) 0.4573(6) 0.5255(13) 0.14  0 d
  O2    O2-    8 d 0.0164(17) 0.3038(16) 0.8728(20) 0.14  0 d
  O3    O2-    8 d 0.30911(13) 0.38084(13) 0.8906(2) 1.  0 d
  O4    O2-    8 d 0.34682(13) 0.41073(14) 0.3633(2) 1.  0 d
  O5    O2-    8 d 0.38789(14) 0.58932(15) 0.7009(2) 1.  0 d
  O6    O2-    8 d 0.37126(14) 0.60954(14) 0.0535(2) 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
  Ca1   0.0099(2) 0. -0.0004(2) 0.0116(2) 0. 0.0118(2)
  V1    0.0060(4) 0. 0.0007(2) 0.0089(3) 0. 0.0074(3)
  O1    0.014(2) 0. 0.0002(12) 0.017(2) 0. 0.0136(13)
  Cu1   0.0156(9) 0. -0.0068(6) 0.0056(5) 0. 0.0114(8)
  P1    0.0071(2) .00000(12) 0.00033(13) 0.0085(2) 0.00027(14) 0.0092(2)
  Cu2   0.0058(2) -0.0002(6) 0.0001(3) 0.0102(7) -0.0022(5) 0.0087(5)
  V2    0.0068(11) 0.001(2) 0.0005(13) 0.012(3) -0.004(2) 0.014(2)
  O2    0.023(7) -0.018(6) 0.002(5) 0.036(10) 0.005(7) 0.015(5)
  O3    0.0121(5) 0.0002(4) -0.0027(4) 0.0078(5) -0.0006(4) 0.0162(6)
  O4    0.0077(5) 0.0018(4) -0.0016(4) 0.0153(5) -0.0032(5) 0.0164(6)
  O5    0.0106(5) -0.0014(4) 0.0033(4) 0.0166(6) 0.0006(4) 0.0116(5)
  O6    0.0130(5) -0.0009(5) -0.0007(4) 0.0136(5) -0.0038(4) 0.0108(5)
_refine_ls_R_factor_all            0.044