The material structure described by CaV4(CoO4)3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form CaO12 cuboctahedra that share  a faceface with one V(1)O6 octahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(5)O6 octahedra,  a faceface with one V(6)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the second V site, V(2) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the third V site, V(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the fourth V site, V(4) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-37°. In the sixth V site, V(6) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. In the second Co site, Co(2) is bonded in a square co-planar geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the third Co site, Co(3) is bonded in a square co-planar geometry to two equivalent O(11) and two equivalent O(9) atoms. In the fourth Co site, Co(4) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(12) atoms. In the fifth Co site, Co(5) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), one V(5), and one Co(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), one V(6), and one Co(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(3), and one Co(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one V(2), one V(3), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), one V(5), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), one V(6), and one Co(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(4), and one Co(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), one V(4), and one Co(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), one V(5), and one Co(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), one V(6), and one Co(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), one V(4), and one Co(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one V(3), one V(4), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV4(CoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.440
_cell_length_b   6.446
_cell_length_c   6.470
_cell_angle_alpha   109.631
_cell_angle_beta   109.668
_cell_angle_gamma   108.834
_symmetry_Int_Tables_number   1
_cell_volume   207.450
_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  0.000  1.000  1.000  1.0
  Co  Co1  1  0.500  0.500  1.000  1.0
  Co  Co2  1  1.000  0.500  0.500  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.694  0.887  0.180  1.0
  O  O5  1  0.306  0.113  0.820  1.0
  O  O6  1  0.705  0.521  0.823  1.0
  O  O7  1  0.295  0.479  0.177  1.0
  O  O8  1  0.182  0.297  0.488  1.0
  O  O9  1  0.818  0.704  0.512  1.0
  O  O10  1  0.815  0.303  0.117  1.0
  O  O11  1  0.185  0.697  0.883  1.0
  O  O12  1  0.119  0.822  0.301  1.0
  O  O13  1  0.881  0.178  0.699  1.0
  O  O14  1  0.487  0.194  0.309  1.0
  O  O15  1  0.513  0.806  0.691  1.0
  V  V16  1  0.000  0.500  1.000  1.0
  V  V17  1  0.500  0.500  0.500  1.0
  V  V18  1  0.500  0.000  0.000  1.0
  V  V19  1  0.000  0.000  0.500  1.0
[/CIF]
.
The material structure described by CaV4(CoO4)3 crystallizes in the triclinic P-1 space group. Ca(1) is bonded to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form CaO12 cuboctahedra that share  a faceface with one V(1)O6 octahedra,  a faceface with one V(2)O6 octahedra,  a faceface with one V(5)O6 octahedra,  a faceface with one V(6)O6 octahedra, faces with two equivalent V(3)O6 octahedra, and faces with two equivalent V(4)O6 octahedra. There are six inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3), two equivalent O(7), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(5)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-38°. In the second V site, V(2) is bonded to two equivalent O(10), two equivalent O(4), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, corners with two equivalent V(6)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the third V site, V(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-39°. In the fourth V site, V(4) is bonded to one O(1), one O(11), one O(12), one O(2), one O(7), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(5)O6 octahedra,  a cornercorner with one V(6)O6 octahedra, corners with two equivalent V(3)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-38°. In the fifth V site, V(5) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(9) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 36-37°. In the sixth V site, V(6) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent V(4)O6 octahedra, and faces with two equivalent Ca(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 35-38°. There are five inequivalent Co sites. In the first Co site, Co(1) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(4) atoms. In the second Co site, Co(2) is bonded in a square co-planar geometry to one O(5), one O(6), one O(7), and one O(8) atom. In the third Co site, Co(3) is bonded in a square co-planar geometry to two equivalent O(11) and two equivalent O(9) atoms. In the fourth Co site, Co(4) is bonded in a square co-planar geometry to two equivalent O(10) and two equivalent O(12) atoms. In the fifth Co site, Co(5) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), one V(5), and one Co(5) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ca(1), one V(4), one V(6), and one Co(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(3), and one Co(5) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Ca(1), one V(2), one V(3), and one Co(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), one V(5), and one Co(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), one V(6), and one Co(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ca(1), one V(1), one V(4), and one Co(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), one V(4), and one Co(2) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), one V(5), and one Co(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Ca(1), one V(2), one V(6), and one Co(4) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ca(1), one V(3), one V(4), and one Co(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Ca(1), one V(3), one V(4), and one Co(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaV4(CoO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.440
_cell_length_b   6.446
_cell_length_c   6.470
_cell_angle_alpha   109.631
_cell_angle_beta   109.668
_cell_angle_gamma   108.834
_symmetry_Int_Tables_number   1
_cell_volume   207.450
_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  0.000  1.000  1.000  1.0
  Co  Co1  1  0.500  0.500  1.000  1.0
  Co  Co2  1  1.000  0.500  0.500  1.0
  Co  Co3  1  0.500  0.000  0.500  1.0
  O  O4  1  0.694  0.887  0.180  1.0
  O  O5  1  0.306  0.113  0.820  1.0
  O  O6  1  0.705  0.521  0.823  1.0
  O  O7  1  0.295  0.479  0.177  1.0
  O  O8  1  0.182  0.297  0.488  1.0
  O  O9  1  0.818  0.704  0.512  1.0
  O  O10  1  0.815  0.303  0.117  1.0
  O  O11  1  0.185  0.697  0.883  1.0
  O  O12  1  0.119  0.822  0.301  1.0
  O  O13  1  0.881  0.178  0.699  1.0
  O  O14  1  0.487  0.194  0.309  1.0
  O  O15  1  0.513  0.806  0.691  1.0
  V  V16  1  0.000  0.500  1.000  1.0
  V  V17  1  0.500  0.500  0.500  1.0
  V  V18  1  0.500  0.000  0.000  1.0
  V  V19  1  0.000  0.000  0.500  1.0
[/CIF]
.