The crystal structure described by CaV2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. V(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form distorted corner-sharing SCa2V2 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent V(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.236
_cell_length_b   5.954
_cell_length_c   14.247
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.291
_cell_formula_units_Z   2
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  0.500  0.626  0.000  1.0
  Ca  Ca1  1  0.000  0.374  0.500  1.0
  V  V2  1  0.000  0.106  0.847  1.0
  V  V3  1  0.500  0.894  0.653  1.0
  V  V4  1  0.500  0.894  0.347  1.0
  V  V5  1  0.000  0.106  0.153  1.0
  S  S6  1  0.500  0.039  0.500  1.0
  S  S7  1  0.000  0.961  0.000  1.0
  S  S8  1  0.500  0.944  0.820  1.0
  S  S9  1  0.000  0.056  0.680  1.0
  S  S10  1  0.500  0.944  0.180  1.0
  S  S11  1  0.000  0.056  0.320  1.0
  S  S12  1  0.000  0.460  0.129  1.0
  S  S13  1  0.500  0.540  0.371  1.0
  S  S14  1  0.500  0.540  0.629  1.0
  S  S15  1  0.000  0.460  0.871  1.0
[/CIF]
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The crystal structure described by CaV2S5 crystallizes in the orthorhombic Pmmn space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), and four equivalent S(3) atoms. V(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing VS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and two equivalent V(1) atoms to form distorted corner-sharing SCa2V2 tetrahedra. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1) and three equivalent V(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.236
_cell_length_b   5.954
_cell_length_c   14.247
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.291
_cell_formula_units_Z   2
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  0.500  0.626  0.000  1.0
  Ca  Ca1  1  0.000  0.374  0.500  1.0
  V  V2  1  0.000  0.106  0.847  1.0
  V  V3  1  0.500  0.894  0.653  1.0
  V  V4  1  0.500  0.894  0.347  1.0
  V  V5  1  0.000  0.106  0.153  1.0
  S  S6  1  0.500  0.039  0.500  1.0
  S  S7  1  0.000  0.961  0.000  1.0
  S  S8  1  0.500  0.944  0.820  1.0
  S  S9  1  0.000  0.056  0.680  1.0
  S  S10  1  0.500  0.944  0.180  1.0
  S  S11  1  0.000  0.056  0.320  1.0
  S  S12  1  0.000  0.460  0.129  1.0
  S  S13  1  0.500  0.540  0.371  1.0
  S  S14  1  0.500  0.540  0.629  1.0
  S  S15  1  0.000  0.460  0.871  1.0
[/CIF]
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