The crystal structure described by MgAl4(CuO4)2 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Al(1)O6 octahedra and corners with four equivalent Al(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-67°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Al(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-62°. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, corners with two equivalent Al(2)O5 trigonal bipyramids, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent Al(2)O5 trigonal bipyramids. In the second Al site, Al(2) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted AlO5 trigonal bipyramids that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent Al(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(2), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Al(1), and two equivalent Al(2) atoms. In the third O site, O(3) is bonded to one Cu(1), one Al(2), and two equivalent Al(1) atoms to form distorted OAl3Cu tetrahedra that share  a cornercorner with one O(3)Al3Cu tetrahedra, corners with four equivalent O(4)MgAl3 tetrahedra, and  an edgeedge with one O(3)Al3Cu tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one Al(1), and two equivalent Al(2) atoms to form OMgAl3 tetrahedra that share  a cornercorner with one O(4)MgAl3 tetrahedra, corners with four equivalent O(3)Al3Cu tetrahedra, and  an edgeedge with one O(4)MgAl3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgAl4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.708
_cell_length_b   6.139
_cell_length_c   6.139
_cell_angle_alpha   56.502
_cell_angle_beta   62.294
_cell_angle_gamma   62.294
_symmetry_Int_Tables_number   1
_cell_volume   152.345
_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
  Mg  Mg0  1  0.798  0.952  0.952  1.0
  Al  Al1  1  0.469  0.024  0.538  1.0
  Al  Al2  1  0.003  0.489  0.489  1.0
  Al  Al3  1  0.469  0.538  0.024  1.0
  Al  Al4  1  0.519  0.489  0.489  1.0
  Cu  Cu5  1  0.111  0.139  0.139  1.0
  Cu  Cu6  1  0.057  0.693  0.693  1.0
  O  O7  1  0.665  0.802  0.802  1.0
  O  O8  1  0.253  0.283  0.712  1.0
  O  O9  1  0.253  0.712  0.283  1.0
  O  O10  1  0.684  0.289  0.289  1.0
  O  O11  1  0.698  0.345  0.760  1.0
  O  O12  1  0.232  0.802  0.802  1.0
  O  O13  1  0.239  0.289  0.289  1.0
  O  O14  1  0.698  0.760  0.345  1.0
[/CIF]
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The crystal structure described by MgAl4(CuO4)2 is Aluminum carbonitride-derived structured and crystallizes in the orthorhombic Imm2 space group. Mg(1) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Al(1)O6 octahedra and corners with four equivalent Al(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 56-67°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CuO4 tetrahedra that share corners with six equivalent Al(1)O6 octahedra and corners with six equivalent Al(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 59-62°. In the second Cu site, Cu(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form AlO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, corners with two equivalent Al(2)O5 trigonal bipyramids, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent Al(2)O5 trigonal bipyramids. In the second Al site, Al(2) is bonded to one O(3), two equivalent O(2), and two equivalent O(4) atoms to form distorted AlO5 trigonal bipyramids that share corners with two equivalent Al(1)O6 octahedra, corners with two equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cu(1)O4 tetrahedra, edges with two equivalent Al(1)O6 octahedra, and edges with two equivalent Al(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 69°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(1), one Cu(2), and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Cu(1), one Cu(2), one Al(1), and two equivalent Al(2) atoms. In the third O site, O(3) is bonded to one Cu(1), one Al(2), and two equivalent Al(1) atoms to form distorted OAl3Cu tetrahedra that share  a cornercorner with one O(3)Al3Cu tetrahedra, corners with four equivalent O(4)MgAl3 tetrahedra, and  an edgeedge with one O(3)Al3Cu tetrahedra. In the fourth O site, O(4) is bonded to one Mg(1), one Al(1), and two equivalent Al(2) atoms to form OMgAl3 tetrahedra that share  a cornercorner with one O(4)MgAl3 tetrahedra, corners with four equivalent O(3)Al3Cu tetrahedra, and  an edgeedge with one O(4)MgAl3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgAl4(CuO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.708
_cell_length_b   6.139
_cell_length_c   6.139
_cell_angle_alpha   56.502
_cell_angle_beta   62.294
_cell_angle_gamma   62.294
_symmetry_Int_Tables_number   1
_cell_volume   152.345
_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
  Mg  Mg0  1  0.798  0.952  0.952  1.0
  Al  Al1  1  0.469  0.024  0.538  1.0
  Al  Al2  1  0.003  0.489  0.489  1.0
  Al  Al3  1  0.469  0.538  0.024  1.0
  Al  Al4  1  0.519  0.489  0.489  1.0
  Cu  Cu5  1  0.111  0.139  0.139  1.0
  Cu  Cu6  1  0.057  0.693  0.693  1.0
  O  O7  1  0.665  0.802  0.802  1.0
  O  O8  1  0.253  0.283  0.712  1.0
  O  O9  1  0.253  0.712  0.283  1.0
  O  O10  1  0.684  0.289  0.289  1.0
  O  O11  1  0.698  0.345  0.760  1.0
  O  O12  1  0.232  0.802  0.802  1.0
  O  O13  1  0.239  0.289  0.289  1.0
  O  O14  1  0.698  0.760  0.345  1.0
[/CIF]
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