The material structure described by CaV4O10 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted corner-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form corner-sharing OCa2V2 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one V(2), and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ca(1) and one V(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one V(2) atom. is represented by the CIF card [CIF]
data_CaV4O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.714
_cell_length_b   5.967
_cell_length_c   11.349
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.133
_symmetry_Int_Tables_number   1
_cell_volume   239.058
_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  0.899  0.799  0.750  1.0
  V  V1  1  0.201  0.402  0.597  1.0
  V  V2  1  0.791  0.582  0.399  1.0
  V  V3  1  0.791  0.582  0.101  1.0
  V  V4  1  0.201  0.402  0.903  1.0
  O  O5  1  0.733  0.467  0.250  1.0
  O  O6  1  0.286  0.571  0.750  1.0
  O  O7  1  0.250  0.500  0.071  1.0
  O  O8  1  0.759  0.518  0.926  1.0
  O  O9  1  0.759  0.518  0.574  1.0
  O  O10  1  0.250  0.500  0.429  1.0
  O  O11  1  0.056  0.112  0.620  1.0
  O  O12  1  0.931  0.863  0.385  1.0
  O  O13  1  0.056  0.112  0.880  1.0
  O  O14  1  0.931  0.863  0.115  1.0
[/CIF]
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The material structure described by CaV4O10 crystallizes in the orthorhombic Amm2 space group. Ca(1) is bonded in a 6-coordinate geometry to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form distorted corner-sharing VO5 trigonal bipyramids. In the second V site, V(2) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(6), and two equivalent O(3) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form corner-sharing OCa2V2 tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one V(2), and two equivalent V(1) atoms. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ca(1) and one V(1) atom. In the sixth O site, O(6) is bonded in a single-bond geometry to one V(2) atom. is represented by the CIF card [CIF]
data_CaV4O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.714
_cell_length_b   5.967
_cell_length_c   11.349
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.133
_symmetry_Int_Tables_number   1
_cell_volume   239.058
_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  0.899  0.799  0.750  1.0
  V  V1  1  0.201  0.402  0.597  1.0
  V  V2  1  0.791  0.582  0.399  1.0
  V  V3  1  0.791  0.582  0.101  1.0
  V  V4  1  0.201  0.402  0.903  1.0
  O  O5  1  0.733  0.467  0.250  1.0
  O  O6  1  0.286  0.571  0.750  1.0
  O  O7  1  0.250  0.500  0.071  1.0
  O  O8  1  0.759  0.518  0.926  1.0
  O  O9  1  0.759  0.518  0.574  1.0
  O  O10  1  0.250  0.500  0.429  1.0
  O  O11  1  0.056  0.112  0.620  1.0
  O  O12  1  0.931  0.863  0.385  1.0
  O  O13  1  0.056  0.112  0.880  1.0
  O  O14  1  0.931  0.863  0.115  1.0
[/CIF]
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