The compound described by CaVAsO5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second As site, As(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-60°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), one V(2), and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), one V(1), one V(2), and one As(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one As(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one V(2), and one As(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one V(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one V(1), and one As(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one V(2), and one As(2) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ca(1), one V(1), and one V(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Ca(2), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_CaVAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.020
_cell_length_b   6.011
_cell_length_c   7.678
_cell_angle_alpha   89.832
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   416.276
_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  0.918  0.774  0.847  1.0
  Ca  Ca1  1  0.418  0.226  0.153  1.0
  Ca  Ca2  1  0.082  0.723  0.355  1.0
  Ca  Ca3  1  0.582  0.277  0.645  1.0
  V  V4  1  0.249  0.495  0.758  1.0
  V  V5  1  0.749  0.505  0.242  1.0
  V  V6  1  0.754  0.003  0.258  1.0
  V  V7  1  0.254  0.997  0.742  1.0
  As  As8  1  0.060  0.269  0.107  1.0
  As  As9  1  0.560  0.731  0.893  1.0
  As  As10  1  0.941  0.231  0.607  1.0
  As  As11  1  0.441  0.769  0.393  1.0
  O  O12  1  0.176  0.242  0.926  1.0
  O  O13  1  0.676  0.758  0.074  1.0
  O  O14  1  0.825  0.260  0.425  1.0
  O  O15  1  0.325  0.740  0.575  1.0
  O  O16  1  0.176  0.337  0.272  1.0
  O  O17  1  0.676  0.663  0.728  1.0
  O  O18  1  0.820  0.159  0.769  1.0
  O  O19  1  0.320  0.841  0.231  1.0
  O  O20  1  0.967  0.019  0.133  1.0
  O  O21  1  0.467  0.981  0.867  1.0
  O  O22  1  0.032  0.482  0.634  1.0
  O  O23  1  0.532  0.518  0.366  1.0
  O  O24  1  0.942  0.497  0.090  1.0
  O  O25  1  0.442  0.503  0.910  1.0
  O  O26  1  0.059  0.005  0.591  1.0
  O  O27  1  0.559  0.995  0.409  1.0
  O  O28  1  0.166  0.753  0.869  1.0
  O  O29  1  0.666  0.247  0.131  1.0
  O  O30  1  0.833  0.746  0.374  1.0
  O  O31  1  0.333  0.254  0.626  1.0
[/CIF]
.
The compound described by CaVAsO5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(10), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), and one O(8) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(6), one O(7), and one O(9) atom to form VO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent V(2)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(5), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent As(1)O4 tetrahedra, corners with two equivalent As(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are two inequivalent As sites. In the first As site, As(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form AsO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-61°. In the second As site, As(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form AsO4 tetrahedra that share corners with two equivalent V(1)O6 octahedra and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-60°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one V(1), one V(2), and one As(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(2), one V(1), one V(2), and one As(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ca(1), one Ca(2), and one As(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one V(2), and one As(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one V(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one V(1), and one As(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Ca(1), one Ca(2), one V(2), and one As(2) atom. In the ninth O site, O(9) is bonded in a trigonal non-coplanar geometry to one Ca(1), one V(1), and one V(2) atom. In the tenth O site, O(10) is bonded in a trigonal non-coplanar geometry to one Ca(2), one V(1), and one V(2) atom. is represented by the CIF file [CIF]
data_CaVAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.020
_cell_length_b   6.011
_cell_length_c   7.678
_cell_angle_alpha   89.832
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   416.276
_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  0.918  0.774  0.847  1.0
  Ca  Ca1  1  0.418  0.226  0.153  1.0
  Ca  Ca2  1  0.082  0.723  0.355  1.0
  Ca  Ca3  1  0.582  0.277  0.645  1.0
  V  V4  1  0.249  0.495  0.758  1.0
  V  V5  1  0.749  0.505  0.242  1.0
  V  V6  1  0.754  0.003  0.258  1.0
  V  V7  1  0.254  0.997  0.742  1.0
  As  As8  1  0.060  0.269  0.107  1.0
  As  As9  1  0.560  0.731  0.893  1.0
  As  As10  1  0.941  0.231  0.607  1.0
  As  As11  1  0.441  0.769  0.393  1.0
  O  O12  1  0.176  0.242  0.926  1.0
  O  O13  1  0.676  0.758  0.074  1.0
  O  O14  1  0.825  0.260  0.425  1.0
  O  O15  1  0.325  0.740  0.575  1.0
  O  O16  1  0.176  0.337  0.272  1.0
  O  O17  1  0.676  0.663  0.728  1.0
  O  O18  1  0.820  0.159  0.769  1.0
  O  O19  1  0.320  0.841  0.231  1.0
  O  O20  1  0.967  0.019  0.133  1.0
  O  O21  1  0.467  0.981  0.867  1.0
  O  O22  1  0.032  0.482  0.634  1.0
  O  O23  1  0.532  0.518  0.366  1.0
  O  O24  1  0.942  0.497  0.090  1.0
  O  O25  1  0.442  0.503  0.910  1.0
  O  O26  1  0.059  0.005  0.591  1.0
  O  O27  1  0.559  0.995  0.409  1.0
  O  O28  1  0.166  0.753  0.869  1.0
  O  O29  1  0.666  0.247  0.131  1.0
  O  O30  1  0.833  0.746  0.374  1.0
  O  O31  1  0.333  0.254  0.626  1.0
[/CIF]
.