The compound described by CaVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_CaVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.311
_cell_length_b   5.354
_cell_length_c   7.552
_cell_angle_alpha   90.052
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.743
_cell_formula_units_Z   4
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  0.994  0.035  0.750  1.0
  Ca  Ca1  1  0.494  0.465  0.250  1.0
  Ca  Ca2  1  0.506  0.535  0.750  1.0
  Ca  Ca3  1  0.006  0.965  0.250  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  V  V6  1  0.000  0.500  0.000  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.937  0.512  0.250  1.0
  O  O9  1  0.437  0.988  0.750  1.0
  O  O10  1  0.563  0.012  0.250  1.0
  O  O11  1  0.063  0.488  0.750  1.0
  O  O12  1  0.715  0.287  0.967  1.0
  O  O13  1  0.215  0.213  0.033  1.0
  O  O14  1  0.788  0.785  0.533  1.0
  O  O15  1  0.288  0.715  0.467  1.0
  O  O16  1  0.712  0.285  0.533  1.0
  O  O17  1  0.212  0.215  0.467  1.0
  O  O18  1  0.285  0.713  0.033  1.0
  O  O19  1  0.785  0.787  0.967  1.0
[/CIF]
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The compound described by CaVO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. In the second V site, V(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 21-22°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ca(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_CaVO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.311
_cell_length_b   5.354
_cell_length_c   7.552
_cell_angle_alpha   90.052
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.743
_cell_formula_units_Z   4
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  0.994  0.035  0.750  1.0
  Ca  Ca1  1  0.494  0.465  0.250  1.0
  Ca  Ca2  1  0.506  0.535  0.750  1.0
  Ca  Ca3  1  0.006  0.965  0.250  1.0
  V  V4  1  0.500  0.000  0.500  1.0
  V  V5  1  0.000  0.500  0.500  1.0
  V  V6  1  0.000  0.500  0.000  1.0
  V  V7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.937  0.512  0.250  1.0
  O  O9  1  0.437  0.988  0.750  1.0
  O  O10  1  0.563  0.012  0.250  1.0
  O  O11  1  0.063  0.488  0.750  1.0
  O  O12  1  0.715  0.287  0.967  1.0
  O  O13  1  0.215  0.213  0.033  1.0
  O  O14  1  0.788  0.785  0.533  1.0
  O  O15  1  0.288  0.715  0.467  1.0
  O  O16  1  0.712  0.285  0.533  1.0
  O  O17  1  0.212  0.215  0.467  1.0
  O  O18  1  0.285  0.713  0.033  1.0
  O  O19  1  0.785  0.787  0.967  1.0
[/CIF]
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