The crystal structure described by CaV2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(13), and two equivalent O(3) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(8)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-69°. In the second Ca site, Ca(2) is bonded to one O(2), one O(5), and two equivalent O(7) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. In the third Ca site, Ca(3) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent V(9)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(8)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(11), one O(8), and two equivalent O(14) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(8)O6 octahedra, corners with three equivalent V(7)O6 octahedra, and corners with four equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. In the fifth Ca site, Ca(5) is bonded to one O(12), one O(9), and two equivalent O(4) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the sixth Ca site, Ca(6) is bonded to one O(15), one O(17), and two equivalent O(10) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(8)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent V(7)O6 octahedra, and corners with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. There are nine inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one V(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one V(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to one O(10), one O(12), one O(15), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the fourth V site, V(4) is bonded to one O(5), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent Ca(2)O4 tetrahedra, corners with three equivalent Ca(5)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the fifth V site, V(5) is bonded to one O(12), one O(8), two equivalent O(10), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. In the sixth V site, V(6) is bonded to one O(11), one O(13), one O(14), one O(16), one O(17), and one O(18) atom to form VO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent V(9)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the seventh V site, V(7) is bonded to one O(11), one O(15), two equivalent O(10), and two equivalent O(14) atoms to form VO6 octahedra that share corners with three equivalent Ca(4)O4 tetrahedra, corners with three equivalent Ca(6)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(8)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the eighth V site, V(8) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(16) atoms to form VO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent V(9)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, and edges with four equivalent V(6)O6 octahedra. In the ninth V site, V(9) is bonded to one O(18), one O(6), and two equivalent O(16) atoms to form VO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(8)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with four equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), and two equivalent V(1) atoms to form distorted OCa2V2 trigonal pyramids that share  a cornercorner with one O(13)CaV3 tetrahedra, corners with two equivalent O(4)CaV3 tetrahedra, corners with two equivalent O(9)CaV3 tetrahedra, corners with two equivalent O(3)Ca2V2 trigonal pyramids,  an edgeedge with one O(2)CaV3 trigonal pyramid, and edges with two equivalent O(3)Ca2V2 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(2), one V(2), and two equivalent V(1) atoms to form distorted OCaV3 trigonal pyramids that share  a cornercorner with one O(5)CaV3 tetrahedra, corners with two equivalent O(7)CaV3 tetrahedra, corners with two equivalent O(9)CaV3 tetrahedra, corners with four equivalent O(4)CaV3 tetrahedra,  an edgeedge with one O(1)Ca2V2 trigonal pyramid, and edges with two equivalent O(3)Ca2V2 trigonal pyramids. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one V(1), and one V(2) atom to form distorted OCa2V2 trigonal pyramids that share  a cornercorner with one O(13)CaV3 tetrahedra,  a cornercorner with one O(9)CaV3 tetrahedra, corners with three equivalent O(4)CaV3 tetrahedra,  a cornercorner with one O(1)Ca2V2 trigonal pyramid,  a cornercorner with one O(3)Ca2V2 trigonal pyramid,  an edgeedge with one O(1)Ca2V2 trigonal pyramid,  an edgeedge with one O(3)Ca2V2 trigonal pyramid, and  an edgeedge with one O(2)CaV3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Ca(5), one V(1), one V(2), and one V(4) atom to form OCaV3 tetrahedra that share  a cornercorner with one O(12)CaV3 tetrahedra,  a cornercorner with one O(4)CaV3 tetrahedra,  a cornercorner with one O(5)CaV3 tetrahedra,  a cornercorner with one O(9)CaV3 tetrahedra, corners with two equivalent O(7)CaV3 tetrahedra,  a cornercorner with one O(1)Ca2V2 trigonal pyramid, corners with two equivalent O(2)CaV3 trigonal pyramids, corners with three equivalent O(3)Ca2V2 trigonal pyramids,  an edgeedge with one O(4)CaV3 tetrahedra, and  an edgeedge with one O(9)CaV3 tetrahedra. In the fifth O site, O(5) is bonded to one Ca(2), one V(4), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing OCaV3 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one V(2), one V(9), and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded to one Ca(2), one V(3), one V(4), and one V(5) atom to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the eighth O site, O(8) is bonded to one Ca(4), one V(5), and two equivalent V(3) atoms to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the ninth O site, O(9) is bonded to one Ca(5), one V(4), and two equivalent V(1) atoms to form OCaV3 tetrahedra that share  a cornercorner with one O(12)CaV3 tetrahedra,  a cornercorner with one O(5)CaV3 tetrahedra, corners with two equivalent O(4)CaV3 tetrahedra, corners with two equivalent O(7)CaV3 tetrahedra, corners with two equivalent O(1)Ca2V2 trigonal pyramids, corners with two equivalent O(3)Ca2V2 trigonal pyramids, corners with two equivalent O(2)CaV3 trigonal pyramids, and edges with two equivalent O(4)CaV3 tetrahedra. In the tenth O site, O(10) is bonded to one Ca(6), one V(3), one V(5), and one V(7) atom to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the eleventh O site, O(11) is bonded to one Ca(4), one V(7), and two equivalent V(6) atoms to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(5), one V(5), and two equivalent V(3) atoms to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the thirteenth O site, O(13) is bonded to one Ca(1), one V(8), and two equivalent V(6) atoms to form distorted OCaV3 tetrahedra that share corners with three equivalent O(17)CaV3 tetrahedra,  a cornercorner with one O(1)Ca2V2 trigonal pyramid, corners with two equivalent O(3)Ca2V2 trigonal pyramids,  an edgeedge with one O(11)CaV3 tetrahedra, and edges with two equivalent O(14)CaV3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Ca(4), one V(6), one V(7), and one V(8) atom to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Ca(6), one V(7), and two equivalent V(3) atoms to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Ca(3), one V(6), one V(8), and one V(9) atom. In the seventeenth O site, O(17) is bonded to one Ca(6), one V(8), and two equivalent V(6) atoms to form corner-sharing OCaV3 tetrahedra. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ca(3), one V(9), and two equivalent V(6) atoms. is represented by the CIF card [CIF]
data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.302
_cell_length_b   6.302
_cell_length_c   15.476
_cell_angle_alpha   89.875
_cell_angle_beta   89.875
_cell_angle_gamma   59.889
_symmetry_Int_Tables_number   1
_cell_volume   531.631
_cell_formula_units_Z   6
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  0.833  0.833  0.045  1.0
  Ca  Ca1  1  0.501  0.501  0.378  1.0
  Ca  Ca2  1  0.500  0.500  0.001  1.0
  Ca  Ca3  1  0.166  0.166  0.710  1.0
  Ca  Ca4  1  0.833  0.833  0.288  1.0
  Ca  Ca5  1  0.500  0.500  0.626  1.0
  V  V6  1  0.336  0.830  0.170  1.0
  V  V7  1  0.335  0.335  0.170  1.0
  V  V8  1  1.000  0.501  0.500  1.0
  V  V9  1  0.830  0.336  0.170  1.0
  V  V10  1  0.167  0.167  0.335  1.0
  V  V11  1  0.001  0.001  0.499  1.0
  V  V12  1  0.669  0.159  0.831  1.0
  V  V13  1  0.501  1.000  0.500  1.0
  V  V14  1  0.159  0.669  0.831  1.0
  V  V15  1  0.834  0.834  0.663  1.0
  V  V16  1  0.671  0.671  0.831  1.0
  V  V17  1  0.167  0.167  0.956  1.0
  O  O18  1  0.651  0.651  0.104  1.0
  O  O19  1  0.500  0.500  0.238  1.0
  O  O20  1  0.198  0.652  0.104  1.0
  O  O21  1  0.652  0.198  0.104  1.0
  O  O22  1  0.029  0.445  0.245  1.0
  O  O23  1  0.308  0.308  0.420  1.0
  O  O24  1  0.445  0.029  0.245  1.0
  O  O25  1  0.167  0.167  0.081  1.0
  O  O26  1  0.878  0.313  0.427  1.0
  O  O27  1  0.173  0.173  0.567  1.0
  O  O28  1  0.028  0.028  0.246  1.0
  O  O29  1  0.313  0.878  0.427  1.0
  O  O30  1  0.693  0.123  0.575  1.0
  O  O31  1  0.974  0.974  0.752  1.0
  O  O32  1  0.123  0.693  0.575  1.0
  O  O33  1  0.827  0.827  0.432  1.0
  O  O34  1  0.835  0.835  0.898  1.0
  O  O35  1  0.550  0.969  0.754  1.0
  O  O36  1  0.691  0.691  0.579  1.0
  O  O37  1  0.969  0.550  0.754  1.0
  O  O38  1  0.329  0.832  0.903  1.0
  O  O39  1  0.499  0.499  0.770  1.0
  O  O40  1  0.832  0.329  0.903  1.0
  O  O41  1  0.334  0.334  0.904  1.0
[/CIF]
.
The crystal structure described by CaV2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. There are six inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one O(1), one O(13), and two equivalent O(3) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(8)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-69°. In the second Ca site, Ca(2) is bonded to one O(2), one O(5), and two equivalent O(7) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-63°. In the third Ca site, Ca(3) is bonded to one O(1), one O(18), two equivalent O(16), and two equivalent O(3) atoms to form CaO6 octahedra that share corners with three equivalent Ca(1)O4 tetrahedra, corners with three equivalent V(9)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(8)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the fourth Ca site, Ca(4) is bonded to one O(11), one O(8), and two equivalent O(14) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(8)O6 octahedra, corners with three equivalent V(7)O6 octahedra, and corners with four equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. In the fifth Ca site, Ca(5) is bonded to one O(12), one O(9), and two equivalent O(4) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(5)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with three equivalent V(4)O6 octahedra, and corners with four equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-64°. In the sixth Ca site, Ca(6) is bonded to one O(15), one O(17), and two equivalent O(10) atoms to form CaO4 tetrahedra that share  a cornercorner with one V(8)O6 octahedra, corners with two equivalent V(5)O6 octahedra, corners with two equivalent V(6)O6 octahedra, corners with three equivalent V(7)O6 octahedra, and corners with four equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. There are nine inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one V(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form VO6 octahedra that share  a cornercorner with one Ca(2)O4 tetrahedra,  a cornercorner with one V(9)O4 tetrahedra, corners with two equivalent Ca(1)O4 tetrahedra, corners with two equivalent Ca(5)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one V(4)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. In the third V site, V(3) is bonded to one O(10), one O(12), one O(15), one O(5), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(5)O6 octahedra. In the fourth V site, V(4) is bonded to one O(5), one O(9), two equivalent O(4), and two equivalent O(7) atoms to form VO6 octahedra that share corners with three equivalent Ca(2)O4 tetrahedra, corners with three equivalent Ca(5)O4 tetrahedra,  an edgeedge with one V(2)O6 octahedra,  an edgeedge with one V(5)O6 octahedra, edges with two equivalent V(1)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. In the fifth V site, V(5) is bonded to one O(12), one O(8), two equivalent O(10), and two equivalent O(7) atoms to form VO6 octahedra that share  a cornercorner with one Ca(4)O4 tetrahedra,  a cornercorner with one Ca(5)O4 tetrahedra, corners with two equivalent Ca(2)O4 tetrahedra, corners with two equivalent Ca(6)O4 tetrahedra,  an edgeedge with one V(4)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. In the sixth V site, V(6) is bonded to one O(11), one O(13), one O(14), one O(16), one O(17), and one O(18) atom to form VO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent V(9)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, edges with two equivalent V(6)O6 octahedra, and edges with two equivalent V(8)O6 octahedra. In the seventh V site, V(7) is bonded to one O(11), one O(15), two equivalent O(10), and two equivalent O(14) atoms to form VO6 octahedra that share corners with three equivalent Ca(4)O4 tetrahedra, corners with three equivalent Ca(6)O4 tetrahedra,  an edgeedge with one V(5)O6 octahedra,  an edgeedge with one V(8)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent V(6)O6 octahedra. In the eighth V site, V(8) is bonded to one O(13), one O(17), two equivalent O(14), and two equivalent O(16) atoms to form VO6 octahedra that share  a cornercorner with one Ca(1)O4 tetrahedra,  a cornercorner with one Ca(6)O4 tetrahedra, corners with two equivalent Ca(4)O4 tetrahedra, corners with two equivalent V(9)O4 tetrahedra,  an edgeedge with one Ca(3)O6 octahedra,  an edgeedge with one V(7)O6 octahedra, and edges with four equivalent V(6)O6 octahedra. In the ninth V site, V(9) is bonded to one O(18), one O(6), and two equivalent O(16) atoms to form VO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(8)O6 octahedra, corners with three equivalent Ca(3)O6 octahedra, and corners with four equivalent V(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one Ca(3), and two equivalent V(1) atoms to form distorted OCa2V2 trigonal pyramids that share  a cornercorner with one O(13)CaV3 tetrahedra, corners with two equivalent O(4)CaV3 tetrahedra, corners with two equivalent O(9)CaV3 tetrahedra, corners with two equivalent O(3)Ca2V2 trigonal pyramids,  an edgeedge with one O(2)CaV3 trigonal pyramid, and edges with two equivalent O(3)Ca2V2 trigonal pyramids. In the second O site, O(2) is bonded to one Ca(2), one V(2), and two equivalent V(1) atoms to form distorted OCaV3 trigonal pyramids that share  a cornercorner with one O(5)CaV3 tetrahedra, corners with two equivalent O(7)CaV3 tetrahedra, corners with two equivalent O(9)CaV3 tetrahedra, corners with four equivalent O(4)CaV3 tetrahedra,  an edgeedge with one O(1)Ca2V2 trigonal pyramid, and edges with two equivalent O(3)Ca2V2 trigonal pyramids. In the third O site, O(3) is bonded to one Ca(1), one Ca(3), one V(1), and one V(2) atom to form distorted OCa2V2 trigonal pyramids that share  a cornercorner with one O(13)CaV3 tetrahedra,  a cornercorner with one O(9)CaV3 tetrahedra, corners with three equivalent O(4)CaV3 tetrahedra,  a cornercorner with one O(1)Ca2V2 trigonal pyramid,  a cornercorner with one O(3)Ca2V2 trigonal pyramid,  an edgeedge with one O(1)Ca2V2 trigonal pyramid,  an edgeedge with one O(3)Ca2V2 trigonal pyramid, and  an edgeedge with one O(2)CaV3 trigonal pyramid. In the fourth O site, O(4) is bonded to one Ca(5), one V(1), one V(2), and one V(4) atom to form OCaV3 tetrahedra that share  a cornercorner with one O(12)CaV3 tetrahedra,  a cornercorner with one O(4)CaV3 tetrahedra,  a cornercorner with one O(5)CaV3 tetrahedra,  a cornercorner with one O(9)CaV3 tetrahedra, corners with two equivalent O(7)CaV3 tetrahedra,  a cornercorner with one O(1)Ca2V2 trigonal pyramid, corners with two equivalent O(2)CaV3 trigonal pyramids, corners with three equivalent O(3)Ca2V2 trigonal pyramids,  an edgeedge with one O(4)CaV3 tetrahedra, and  an edgeedge with one O(9)CaV3 tetrahedra. In the fifth O site, O(5) is bonded to one Ca(2), one V(4), and two equivalent V(3) atoms to form a mixture of corner and edge-sharing OCaV3 tetrahedra. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one V(2), one V(9), and two equivalent V(1) atoms. In the seventh O site, O(7) is bonded to one Ca(2), one V(3), one V(4), and one V(5) atom to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the eighth O site, O(8) is bonded to one Ca(4), one V(5), and two equivalent V(3) atoms to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the ninth O site, O(9) is bonded to one Ca(5), one V(4), and two equivalent V(1) atoms to form OCaV3 tetrahedra that share  a cornercorner with one O(12)CaV3 tetrahedra,  a cornercorner with one O(5)CaV3 tetrahedra, corners with two equivalent O(4)CaV3 tetrahedra, corners with two equivalent O(7)CaV3 tetrahedra, corners with two equivalent O(1)Ca2V2 trigonal pyramids, corners with two equivalent O(3)Ca2V2 trigonal pyramids, corners with two equivalent O(2)CaV3 trigonal pyramids, and edges with two equivalent O(4)CaV3 tetrahedra. In the tenth O site, O(10) is bonded to one Ca(6), one V(3), one V(5), and one V(7) atom to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the eleventh O site, O(11) is bonded to one Ca(4), one V(7), and two equivalent V(6) atoms to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the twelfth O site, O(12) is bonded to one Ca(5), one V(5), and two equivalent V(3) atoms to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the thirteenth O site, O(13) is bonded to one Ca(1), one V(8), and two equivalent V(6) atoms to form distorted OCaV3 tetrahedra that share corners with three equivalent O(17)CaV3 tetrahedra,  a cornercorner with one O(1)Ca2V2 trigonal pyramid, corners with two equivalent O(3)Ca2V2 trigonal pyramids,  an edgeedge with one O(11)CaV3 tetrahedra, and edges with two equivalent O(14)CaV3 tetrahedra. In the fourteenth O site, O(14) is bonded to one Ca(4), one V(6), one V(7), and one V(8) atom to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the fifteenth O site, O(15) is bonded to one Ca(6), one V(7), and two equivalent V(3) atoms to form a mixture of distorted corner and edge-sharing OCaV3 tetrahedra. In the sixteenth O site, O(16) is bonded in a rectangular see-saw-like geometry to one Ca(3), one V(6), one V(8), and one V(9) atom. In the seventeenth O site, O(17) is bonded to one Ca(6), one V(8), and two equivalent V(6) atoms to form corner-sharing OCaV3 tetrahedra. In the eighteenth O site, O(18) is bonded in a rectangular see-saw-like geometry to one Ca(3), one V(9), and two equivalent V(6) atoms. is represented by the CIF card [CIF]
data_CaV2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.302
_cell_length_b   6.302
_cell_length_c   15.476
_cell_angle_alpha   89.875
_cell_angle_beta   89.875
_cell_angle_gamma   59.889
_symmetry_Int_Tables_number   1
_cell_volume   531.631
_cell_formula_units_Z   6
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  0.833  0.833  0.045  1.0
  Ca  Ca1  1  0.501  0.501  0.378  1.0
  Ca  Ca2  1  0.500  0.500  0.001  1.0
  Ca  Ca3  1  0.166  0.166  0.710  1.0
  Ca  Ca4  1  0.833  0.833  0.288  1.0
  Ca  Ca5  1  0.500  0.500  0.626  1.0
  V  V6  1  0.336  0.830  0.170  1.0
  V  V7  1  0.335  0.335  0.170  1.0
  V  V8  1  1.000  0.501  0.500  1.0
  V  V9  1  0.830  0.336  0.170  1.0
  V  V10  1  0.167  0.167  0.335  1.0
  V  V11  1  0.001  0.001  0.499  1.0
  V  V12  1  0.669  0.159  0.831  1.0
  V  V13  1  0.501  1.000  0.500  1.0
  V  V14  1  0.159  0.669  0.831  1.0
  V  V15  1  0.834  0.834  0.663  1.0
  V  V16  1  0.671  0.671  0.831  1.0
  V  V17  1  0.167  0.167  0.956  1.0
  O  O18  1  0.651  0.651  0.104  1.0
  O  O19  1  0.500  0.500  0.238  1.0
  O  O20  1  0.198  0.652  0.104  1.0
  O  O21  1  0.652  0.198  0.104  1.0
  O  O22  1  0.029  0.445  0.245  1.0
  O  O23  1  0.308  0.308  0.420  1.0
  O  O24  1  0.445  0.029  0.245  1.0
  O  O25  1  0.167  0.167  0.081  1.0
  O  O26  1  0.878  0.313  0.427  1.0
  O  O27  1  0.173  0.173  0.567  1.0
  O  O28  1  0.028  0.028  0.246  1.0
  O  O29  1  0.313  0.878  0.427  1.0
  O  O30  1  0.693  0.123  0.575  1.0
  O  O31  1  0.974  0.974  0.752  1.0
  O  O32  1  0.123  0.693  0.575  1.0
  O  O33  1  0.827  0.827  0.432  1.0
  O  O34  1  0.835  0.835  0.898  1.0
  O  O35  1  0.550  0.969  0.754  1.0
  O  O36  1  0.691  0.691  0.579  1.0
  O  O37  1  0.969  0.550  0.754  1.0
  O  O38  1  0.329  0.832  0.903  1.0
  O  O39  1  0.499  0.499  0.770  1.0
  O  O40  1  0.832  0.329  0.903  1.0
  O  O41  1  0.334  0.334  0.904  1.0
[/CIF]
.