The structure described by CaCrAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cr(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Cr(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one As(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Cr(1), and one As(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Cr(1), and one As(1) atom to form distorted corner-sharing OCa2CrAs trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_CaCrAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.992
_cell_length_b   7.561
_cell_length_c   8.918
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.060
_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  0.973  0.851  0.670  1.0
  Ca  Ca1  1  0.527  0.149  0.170  1.0
  Ca  Ca2  1  0.027  0.351  0.830  1.0
  Ca  Ca3  1  0.473  0.649  0.330  1.0
  Cr  Cr4  1  0.255  0.756  0.996  1.0
  Cr  Cr5  1  0.245  0.244  0.496  1.0
  Cr  Cr6  1  0.745  0.256  0.504  1.0
  Cr  Cr7  1  0.755  0.744  0.004  1.0
  As  As8  1  0.481  0.107  0.809  1.0
  As  As9  1  0.019  0.893  0.309  1.0
  As  As10  1  0.519  0.607  0.691  1.0
  As  As11  1  0.981  0.393  0.191  1.0
  O  O12  1  0.508  0.921  0.927  1.0
  O  O13  1  0.992  0.079  0.427  1.0
  O  O14  1  0.492  0.421  0.573  1.0
  O  O15  1  0.008  0.579  0.073  1.0
  O  O16  1  0.415  0.272  0.930  1.0
  O  O17  1  0.085  0.728  0.430  1.0
  O  O18  1  0.585  0.772  0.570  1.0
  O  O19  1  0.915  0.228  0.070  1.0
  O  O20  1  0.732  0.134  0.716  1.0
  O  O21  1  0.768  0.866  0.216  1.0
  O  O22  1  0.268  0.634  0.784  1.0
  O  O23  1  0.232  0.366  0.284  1.0
  O  O24  1  0.252  0.095  0.691  1.0
  O  O25  1  0.248  0.905  0.191  1.0
  O  O26  1  0.748  0.595  0.809  1.0
  O  O27  1  0.752  0.405  0.309  1.0
  O  O28  1  0.998  0.876  0.916  1.0
  O  O29  1  0.502  0.124  0.416  1.0
  O  O30  1  0.002  0.376  0.584  1.0
  O  O31  1  0.498  0.624  0.084  1.0
[/CIF]
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The structure described by CaCrAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(5), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Cr(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cr(1)O6 octahedra. As(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form AsO4 tetrahedra that share corners with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-60°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), two equivalent Cr(1), and one As(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca(1) and one As(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ca(1), one Cr(1), and one As(1) atom. In the fourth O site, O(4) is bonded to two equivalent Ca(1), one Cr(1), and one As(1) atom to form distorted corner-sharing OCa2CrAs trigonal pyramids. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Ca(1) and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_CaCrAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.992
_cell_length_b   7.561
_cell_length_c   8.918
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   404.060
_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  0.973  0.851  0.670  1.0
  Ca  Ca1  1  0.527  0.149  0.170  1.0
  Ca  Ca2  1  0.027  0.351  0.830  1.0
  Ca  Ca3  1  0.473  0.649  0.330  1.0
  Cr  Cr4  1  0.255  0.756  0.996  1.0
  Cr  Cr5  1  0.245  0.244  0.496  1.0
  Cr  Cr6  1  0.745  0.256  0.504  1.0
  Cr  Cr7  1  0.755  0.744  0.004  1.0
  As  As8  1  0.481  0.107  0.809  1.0
  As  As9  1  0.019  0.893  0.309  1.0
  As  As10  1  0.519  0.607  0.691  1.0
  As  As11  1  0.981  0.393  0.191  1.0
  O  O12  1  0.508  0.921  0.927  1.0
  O  O13  1  0.992  0.079  0.427  1.0
  O  O14  1  0.492  0.421  0.573  1.0
  O  O15  1  0.008  0.579  0.073  1.0
  O  O16  1  0.415  0.272  0.930  1.0
  O  O17  1  0.085  0.728  0.430  1.0
  O  O18  1  0.585  0.772  0.570  1.0
  O  O19  1  0.915  0.228  0.070  1.0
  O  O20  1  0.732  0.134  0.716  1.0
  O  O21  1  0.768  0.866  0.216  1.0
  O  O22  1  0.268  0.634  0.784  1.0
  O  O23  1  0.232  0.366  0.284  1.0
  O  O24  1  0.252  0.095  0.691  1.0
  O  O25  1  0.248  0.905  0.191  1.0
  O  O26  1  0.748  0.595  0.809  1.0
  O  O27  1  0.752  0.405  0.309  1.0
  O  O28  1  0.998  0.876  0.916  1.0
  O  O29  1  0.502  0.124  0.416  1.0
  O  O30  1  0.002  0.376  0.584  1.0
  O  O31  1  0.498  0.624  0.084  1.0
[/CIF]
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