The material described by CaV4O10 crystallizes in the orthorhombic Pmm2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the second V site, V(2) is bonded to one O(1), one O(3), one O(6), and two equivalent O(4) atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent V(2) atoms to form corner-sharing OCa2V2 tetrahedra. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a single-bond geometry to one V(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one V(2) atom. is represented by the CIF file [CIF]
data_CaV4O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.618
_cell_length_b   5.175
_cell_length_c   11.476
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.847
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.000  0.852  0.500  1.0
  V  V1  1  0.000  0.593  0.851  1.0
  V  V2  1  0.500  0.393  0.651  1.0
  V  V3  1  0.500  0.393  0.349  1.0
  V  V4  1  0.000  0.593  0.149  1.0
  O  O5  1  0.500  0.563  0.500  1.0
  O  O6  1  0.000  0.478  0.000  1.0
  O  O7  1  0.500  0.488  0.821  1.0
  O  O8  1  0.000  0.529  0.676  1.0
  O  O9  1  0.500  0.488  0.179  1.0
  O  O10  1  0.000  0.529  0.324  1.0
  O  O11  1  0.000  0.902  0.140  1.0
  O  O12  1  0.500  0.074  0.379  1.0
  O  O13  1  0.500  0.074  0.621  1.0
  O  O14  1  0.000  0.902  0.860  1.0
[/CIF]
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The material described by CaV4O10 crystallizes in the orthorhombic Pmm2 space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), and four equivalent O(6) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the second V site, V(2) is bonded to one O(1), one O(3), one O(6), and two equivalent O(4) atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ca(1) and two equivalent V(2) atoms to form corner-sharing OCa2V2 tetrahedra. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), and two equivalent V(2) atoms. In the fifth O site, O(5) is bonded in a single-bond geometry to one V(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one V(2) atom. is represented by the CIF file [CIF]
data_CaV4O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.618
_cell_length_b   5.175
_cell_length_c   11.476
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.847
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.000  0.852  0.500  1.0
  V  V1  1  0.000  0.593  0.851  1.0
  V  V2  1  0.500  0.393  0.651  1.0
  V  V3  1  0.500  0.393  0.349  1.0
  V  V4  1  0.000  0.593  0.149  1.0
  O  O5  1  0.500  0.563  0.500  1.0
  O  O6  1  0.000  0.478  0.000  1.0
  O  O7  1  0.500  0.488  0.821  1.0
  O  O8  1  0.000  0.529  0.676  1.0
  O  O9  1  0.500  0.488  0.179  1.0
  O  O10  1  0.000  0.529  0.324  1.0
  O  O11  1  0.000  0.902  0.140  1.0
  O  O12  1  0.500  0.074  0.379  1.0
  O  O13  1  0.500  0.074  0.621  1.0
  O  O14  1  0.000  0.902  0.860  1.0
[/CIF]
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