The crystal structure described by CaVO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(3), two equivalent O(4), and three equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second V site, V(2) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form corner-sharing VO4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1), one V(2), and two equivalent V(1) atoms to form OCa3V3 octahedra that share corners with four equivalent O(2)Ca3V3 octahedra, corners with two equivalent O(3)Ca4V square pyramids, corners with four equivalent O(4)Ca4V trigonal bipyramids, edges with four equivalent O(1)Ca3V3 octahedra, edges with three equivalent O(3)Ca4V square pyramids, and  a faceface with one O(4)Ca4V trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-48°. In the second O site, O(2) is bonded to three equivalent Ca(2), one V(1), and two equivalent V(2) atoms to form distorted OCa3V3 octahedra that share corners with four equivalent O(1)Ca3V3 octahedra, corners with four equivalent O(3)Ca4V square pyramids, corners with two equivalent O(4)Ca4V trigonal bipyramids, edges with four equivalent O(2)Ca3V3 octahedra, edges with three equivalent O(4)Ca4V trigonal bipyramids, and  a faceface with one O(3)Ca4V square pyramid. The corner-sharing octahedral tilt angles range from 47-48°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one V(1) atom to form distorted OCa4V square pyramids that share corners with two equivalent O(1)Ca3V3 octahedra, corners with four equivalent O(2)Ca3V3 octahedra, corners with four equivalent O(4)Ca4V trigonal bipyramids, edges with three equivalent O(1)Ca3V3 octahedra, edges with two equivalent O(3)Ca4V square pyramids, edges with two equivalent O(4)Ca4V trigonal bipyramids, and  a faceface with one O(2)Ca3V3 octahedra. The corner-sharing octahedral tilt angles range from 22-67°. In the fourth O site, O(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one V(2) atom to form distorted OCa4V trigonal bipyramids that share corners with two equivalent O(2)Ca3V3 octahedra, corners with four equivalent O(1)Ca3V3 octahedra, corners with four equivalent O(3)Ca4V square pyramids, edges with three equivalent O(2)Ca3V3 octahedra, edges with two equivalent O(3)Ca4V square pyramids, edges with two equivalent O(4)Ca4V trigonal bipyramids, and  a faceface with one O(1)Ca3V3 octahedra. The corner-sharing octahedral tilt angles range from 24-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.103
_cell_length_b   8.386
_cell_length_c   8.413
_cell_angle_alpha   90.561
_cell_angle_beta   79.369
_cell_angle_gamma   100.654
_symmetry_Int_Tables_number   1
_cell_volume   211.381
_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  0.372  0.029  0.303  1.0
  Ca  Ca1  1  0.623  0.951  0.725  1.0
  Ca  Ca2  1  0.332  0.703  0.058  1.0
  Ca  Ca3  1  0.662  0.277  0.971  1.0
  V  V4  1  0.353  0.308  0.623  1.0
  V  V5  1  0.033  0.376  0.331  1.0
  V  V6  1  0.964  0.604  0.697  1.0
  V  V7  1  0.644  0.671  0.405  1.0
  O  O8  1  0.143  0.793  0.528  1.0
  O  O9  1  0.341  0.471  0.812  1.0
  O  O10  1  0.657  0.509  0.216  1.0
  O  O11  1  0.855  0.187  0.500  1.0
  O  O12  1  0.178  0.140  0.803  1.0
  O  O13  1  0.028  0.202  0.164  1.0
  O  O14  1  0.817  0.840  0.225  1.0
  O  O15  1  0.966  0.777  0.865  1.0
[/CIF]
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The crystal structure described by CaVO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to two equivalent O(3), two equivalent O(4), and three equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to two equivalent O(3), two equivalent O(4), and three equivalent O(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in a rectangular see-saw-like geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second V site, V(2) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form corner-sharing VO4 trigonal pyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Ca(1), one V(2), and two equivalent V(1) atoms to form OCa3V3 octahedra that share corners with four equivalent O(2)Ca3V3 octahedra, corners with two equivalent O(3)Ca4V square pyramids, corners with four equivalent O(4)Ca4V trigonal bipyramids, edges with four equivalent O(1)Ca3V3 octahedra, edges with three equivalent O(3)Ca4V square pyramids, and  a faceface with one O(4)Ca4V trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-48°. In the second O site, O(2) is bonded to three equivalent Ca(2), one V(1), and two equivalent V(2) atoms to form distorted OCa3V3 octahedra that share corners with four equivalent O(1)Ca3V3 octahedra, corners with four equivalent O(3)Ca4V square pyramids, corners with two equivalent O(4)Ca4V trigonal bipyramids, edges with four equivalent O(2)Ca3V3 octahedra, edges with three equivalent O(4)Ca4V trigonal bipyramids, and  a faceface with one O(3)Ca4V square pyramid. The corner-sharing octahedral tilt angles range from 47-48°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one V(1) atom to form distorted OCa4V square pyramids that share corners with two equivalent O(1)Ca3V3 octahedra, corners with four equivalent O(2)Ca3V3 octahedra, corners with four equivalent O(4)Ca4V trigonal bipyramids, edges with three equivalent O(1)Ca3V3 octahedra, edges with two equivalent O(3)Ca4V square pyramids, edges with two equivalent O(4)Ca4V trigonal bipyramids, and  a faceface with one O(2)Ca3V3 octahedra. The corner-sharing octahedral tilt angles range from 22-67°. In the fourth O site, O(4) is bonded to two equivalent Ca(1), two equivalent Ca(2), and one V(2) atom to form distorted OCa4V trigonal bipyramids that share corners with two equivalent O(2)Ca3V3 octahedra, corners with four equivalent O(1)Ca3V3 octahedra, corners with four equivalent O(3)Ca4V square pyramids, edges with three equivalent O(2)Ca3V3 octahedra, edges with two equivalent O(3)Ca4V square pyramids, edges with two equivalent O(4)Ca4V trigonal bipyramids, and  a faceface with one O(1)Ca3V3 octahedra. The corner-sharing octahedral tilt angles range from 24-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.103
_cell_length_b   8.386
_cell_length_c   8.413
_cell_angle_alpha   90.561
_cell_angle_beta   79.369
_cell_angle_gamma   100.654
_symmetry_Int_Tables_number   1
_cell_volume   211.381
_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  0.372  0.029  0.303  1.0
  Ca  Ca1  1  0.623  0.951  0.725  1.0
  Ca  Ca2  1  0.332  0.703  0.058  1.0
  Ca  Ca3  1  0.662  0.277  0.971  1.0
  V  V4  1  0.353  0.308  0.623  1.0
  V  V5  1  0.033  0.376  0.331  1.0
  V  V6  1  0.964  0.604  0.697  1.0
  V  V7  1  0.644  0.671  0.405  1.0
  O  O8  1  0.143  0.793  0.528  1.0
  O  O9  1  0.341  0.471  0.812  1.0
  O  O10  1  0.657  0.509  0.216  1.0
  O  O11  1  0.855  0.187  0.500  1.0
  O  O12  1  0.178  0.140  0.803  1.0
  O  O13  1  0.028  0.202  0.164  1.0
  O  O14  1  0.817  0.840  0.225  1.0
  O  O15  1  0.966  0.777  0.865  1.0
[/CIF]
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