The compound described by MgCuAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. Cu(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one As(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Cu(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCuAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.710
_cell_length_b   7.477
_cell_length_c   9.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.112
_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
  Mg  Mg0  1  0.038  0.820  0.686  1.0
  Mg  Mg1  1  0.462  0.180  0.186  1.0
  Mg  Mg2  1  0.962  0.320  0.814  1.0
  Mg  Mg3  1  0.538  0.680  0.314  1.0
  Cu  Cu4  1  0.251  0.751  0.001  1.0
  Cu  Cu5  1  0.249  0.249  0.501  1.0
  Cu  Cu6  1  0.749  0.251  0.499  1.0
  Cu  Cu7  1  0.751  0.749  0.999  1.0
  As  As8  1  0.472  0.102  0.842  1.0
  As  As9  1  0.028  0.898  0.342  1.0
  As  As10  1  0.528  0.602  0.658  1.0
  As  As11  1  0.972  0.398  0.158  1.0
  O  O12  1  0.504  0.913  0.962  1.0
  O  O13  1  0.996  0.087  0.462  1.0
  O  O14  1  0.496  0.413  0.538  1.0
  O  O15  1  0.004  0.587  0.038  1.0
  O  O16  1  0.404  0.261  0.968  1.0
  O  O17  1  0.096  0.739  0.468  1.0
  O  O18  1  0.596  0.761  0.532  1.0
  O  O19  1  0.904  0.239  0.032  1.0
  O  O20  1  0.728  0.127  0.748  1.0
  O  O21  1  0.772  0.873  0.248  1.0
  O  O22  1  0.272  0.627  0.752  1.0
  O  O23  1  0.228  0.373  0.252  1.0
  O  O24  1  0.239  0.069  0.726  1.0
  O  O25  1  0.261  0.931  0.226  1.0
  O  O26  1  0.761  0.569  0.774  1.0
  O  O27  1  0.739  0.431  0.274  1.0
  O  O28  1  0.997  0.867  0.912  1.0
  O  O29  1  0.503  0.133  0.412  1.0
  O  O30  1  0.003  0.367  0.588  1.0
  O  O31  1  0.497  0.633  0.088  1.0
[/CIF]
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The compound described by MgCuAsO5 crystallizes in the orthorhombic P2_12_12_1 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), and two equivalent O(4) atoms. Cu(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form distorted CuO6 octahedra that share corners with four equivalent As(1)O4 tetrahedra and edges with two equivalent Cu(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 Cu(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-66°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cu(1) and one As(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mg(1) and one As(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Cu(1), and one As(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Mg(1), one Cu(1), and one As(1) atom. In the fifth O site, O(5) is bonded in a trigonal non-coplanar geometry to one Mg(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgCuAsO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.710
_cell_length_b   7.477
_cell_length_c   9.043
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   386.112
_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
  Mg  Mg0  1  0.038  0.820  0.686  1.0
  Mg  Mg1  1  0.462  0.180  0.186  1.0
  Mg  Mg2  1  0.962  0.320  0.814  1.0
  Mg  Mg3  1  0.538  0.680  0.314  1.0
  Cu  Cu4  1  0.251  0.751  0.001  1.0
  Cu  Cu5  1  0.249  0.249  0.501  1.0
  Cu  Cu6  1  0.749  0.251  0.499  1.0
  Cu  Cu7  1  0.751  0.749  0.999  1.0
  As  As8  1  0.472  0.102  0.842  1.0
  As  As9  1  0.028  0.898  0.342  1.0
  As  As10  1  0.528  0.602  0.658  1.0
  As  As11  1  0.972  0.398  0.158  1.0
  O  O12  1  0.504  0.913  0.962  1.0
  O  O13  1  0.996  0.087  0.462  1.0
  O  O14  1  0.496  0.413  0.538  1.0
  O  O15  1  0.004  0.587  0.038  1.0
  O  O16  1  0.404  0.261  0.968  1.0
  O  O17  1  0.096  0.739  0.468  1.0
  O  O18  1  0.596  0.761  0.532  1.0
  O  O19  1  0.904  0.239  0.032  1.0
  O  O20  1  0.728  0.127  0.748  1.0
  O  O21  1  0.772  0.873  0.248  1.0
  O  O22  1  0.272  0.627  0.752  1.0
  O  O23  1  0.228  0.373  0.252  1.0
  O  O24  1  0.239  0.069  0.726  1.0
  O  O25  1  0.261  0.931  0.226  1.0
  O  O26  1  0.761  0.569  0.774  1.0
  O  O27  1  0.739  0.431  0.274  1.0
  O  O28  1  0.997  0.867  0.912  1.0
  O  O29  1  0.503  0.133  0.412  1.0
  O  O30  1  0.003  0.367  0.588  1.0
  O  O31  1  0.497  0.633  0.088  1.0
[/CIF]
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