data_2002141
_chemical_name_systematic
;
Barium calcium manganese divanadate (1/0.6/0.4/1)
;
_chemical_formula_structural       'Ba (Ca.6 Mn.4) (V2 O7)'
_chemical_formula_analytical       'Ba1.1 Ca.7 Mn.5 V2 O7'
_chemical_formula_sum              'Ba Ca.6 Mn.4 O7 V2'
_publ_section_title
;
Ein (Ba (Ca, Mn) O6)-Geruest mit eingelagerten V-O-V-Gruppen in der
Kristallstruktur von Ba (Ca0.6 Mn0.4) V2 O7.
;
loop_
_publ_author_name
  'Rettich, R'
  'Mueller-Buschbaum, Hk'
_journal_name_full
;
Zeitschrift fuer Naturforschung, Teil B. Anorganische Chemie,
Organische Chemie (42,1987-)
;
_journal_volume                    52
_journal_year                      1997
_journal_page_first                785
_journal_page_last                 789
_cell_length_a                     15.429(2)
_cell_length_b                     5.7005(12)
_cell_length_c                     7.364(2)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       647.7
_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
  Ba2+   2.000
  Ca2+   2.000
  Mn2+   2.000
  V5+    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
  Ba1   Ba2+   4 c 0.28786(3) 0.25 0.13925(6) 1.  0 d
  Ca1   Ca2+   4 c 0.55155(8) 0.25 0.1196(2) 0.6  0 d
  Mn1   Mn2+   4 c 0.55155(8) 0.25 0.1196(2) 0.4  0 d
  V1    V5+    4 c 0.35890(7) 0.25 0.66222(15) 1.  0 d
  V2    V5+    4 c 0.05996(8) 0.25 0.8021(2) 1.  0 d
  O1    O2-    4 c 0.4656(3) 0.25 0.5570(7) 1.  0 d
  O2    O2-    4 c 0.2769(4) 0.25 0.5182(7) 1.  0 d
  O3    O2-    4 c 0.6512(4) 0.25 0.5872(11) 1.  0 d
  O4    O2-    8 d 0.5576(2) 0.0169(7) 0.8416(5) 1.  0 d
  O5    O2-    8 d 0.3492(2) 0.4860(7) 0.7963(6) 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
  Ba1   0.0110(2) 0. 0.0016(2) 0.0263(2) 0. 0.0146(2)
  Ca1   0.0129(5) 0. -0.0056(5) 0.0147(6) 0. 0.0278(7)
  Mn1   0.0129(5) 0. -0.0056(5) 0.0147(6) 0. 0.0278(7)
  V1    0.0127(4) 0. -0.0029(4) 0.0154(5) 0. 0.0107(5)
  V2    0.0099(4) 0. -0.0019(4) 0.0230(6) 0. 0.0153(5)
  O1    0.017(2) 0. .000(2) 0.019(3) 0. 0.020(2)
  O2    0.026(3) 0. -0.010(2) 0.048(4) 0. 0.015(2)
  O3    0.019(3) 0. 0.019(3) 0.072(6) 0. 0.049(5)
  O4    0.023(2) 0.004(2) -0.0050(15) 0.025(2) 0.004(2) 0.028(2)
  O5    0.020(2) 0.0033(15) -0.0013(13) 0.024(2) -0.0037(15) 0.020(2)
_refine_ls_R_factor_all            0.0857