The structure described by CaV4Al2O8 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent V(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent V(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third V site, V(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent V(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one V(1), one V(2), one V(3), and one Al(1) atom to form distorted OCaAlV3 square pyramids that share corners with two equivalent O(3)Al2V3 square pyramids, corners with seven equivalent O(1)CaAlV3 square pyramids, edges with four equivalent O(2)CaAl2V3 octahedra, edges with two equivalent O(3)Al2V3 square pyramids, and edges with two equivalent O(1)CaAlV3 square pyramids. In the second O site, O(2) is bonded to one Ca(1), one V(1), two equivalent V(2), and two equivalent Al(1) atoms to form OCaAl2V3 octahedra that share corners with six equivalent O(2)CaAl2V3 octahedra, edges with four equivalent O(3)Al2V3 square pyramids, and edges with eight equivalent O(1)CaAlV3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one V(3), two equivalent V(2), and two equivalent Al(1) atoms to form OAl2V3 square pyramids that share corners with four equivalent O(1)CaAlV3 square pyramids, corners with five equivalent O(3)Al2V3 square pyramids, edges with four equivalent O(2)CaAl2V3 octahedra, and edges with four equivalent O(1)CaAlV3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl2V4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.151
_cell_length_b   6.144
_cell_length_c   6.173
_cell_angle_alpha   89.917
_cell_angle_beta   119.900
_cell_angle_gamma   120.039
_symmetry_Int_Tables_number   1
_cell_volume   165.233
_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  0.500  0.500  0.000  1.0
  Al  Al1  1  0.000  1.000  0.000  1.0
  Al  Al2  1  0.500  1.000  0.000  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  1.000  0.500  1.000  1.0
  V  V6  1  1.000  0.500  0.500  1.0
  O  O7  1  0.014  0.781  0.216  1.0
  O  O8  1  0.514  0.770  0.758  1.0
  O  O9  1  0.483  0.781  0.216  1.0
  O  O10  1  0.025  0.770  0.780  1.0
  O  O11  1  0.517  0.219  0.784  1.0
  O  O12  1  0.486  0.230  0.242  1.0
  O  O13  1  0.975  0.230  0.220  1.0
  O  O14  1  0.986  0.219  0.784  1.0
[/CIF]
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The structure described by CaV4Al2O8 crystallizes in the monoclinic C2/m space group. Ca(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CaO6 octahedra that share corners with six equivalent V(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent V(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form VO6 octahedra that share corners with six equivalent Ca(1)O6 octahedra, edges with two equivalent V(3)O6 octahedra, edges with four equivalent V(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-15°. In the second V site, V(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with six equivalent Al(1)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the third V site, V(3) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form VO6 octahedra that share edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with four equivalent V(2)O6 octahedra, and edges with four equivalent Al(1)O6 octahedra. Al(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with six equivalent V(2)O6 octahedra, edges with two equivalent Ca(1)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), one V(1), one V(2), one V(3), and one Al(1) atom to form distorted OCaAlV3 square pyramids that share corners with two equivalent O(3)Al2V3 square pyramids, corners with seven equivalent O(1)CaAlV3 square pyramids, edges with four equivalent O(2)CaAl2V3 octahedra, edges with two equivalent O(3)Al2V3 square pyramids, and edges with two equivalent O(1)CaAlV3 square pyramids. In the second O site, O(2) is bonded to one Ca(1), one V(1), two equivalent V(2), and two equivalent Al(1) atoms to form OCaAl2V3 octahedra that share corners with six equivalent O(2)CaAl2V3 octahedra, edges with four equivalent O(3)Al2V3 square pyramids, and edges with eight equivalent O(1)CaAlV3 square pyramids. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one V(3), two equivalent V(2), and two equivalent Al(1) atoms to form OAl2V3 square pyramids that share corners with four equivalent O(1)CaAlV3 square pyramids, corners with five equivalent O(3)Al2V3 square pyramids, edges with four equivalent O(2)CaAl2V3 octahedra, and edges with four equivalent O(1)CaAlV3 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaAl2V4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.151
_cell_length_b   6.144
_cell_length_c   6.173
_cell_angle_alpha   89.917
_cell_angle_beta   119.900
_cell_angle_gamma   120.039
_symmetry_Int_Tables_number   1
_cell_volume   165.233
_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  0.500  0.500  0.000  1.0
  Al  Al1  1  0.000  1.000  0.000  1.0
  Al  Al2  1  0.500  1.000  0.000  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  1.000  0.500  1.000  1.0
  V  V6  1  1.000  0.500  0.500  1.0
  O  O7  1  0.014  0.781  0.216  1.0
  O  O8  1  0.514  0.770  0.758  1.0
  O  O9  1  0.483  0.781  0.216  1.0
  O  O10  1  0.025  0.770  0.780  1.0
  O  O11  1  0.517  0.219  0.784  1.0
  O  O12  1  0.486  0.230  0.242  1.0
  O  O13  1  0.975  0.230  0.220  1.0
  O  O14  1  0.986  0.219  0.784  1.0
[/CIF]
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