The material described by MgV2Mn2O8 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-68°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form VO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second V site, V(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(2) and one Mn(1) atom. In the second O site, O(2) is bonded to one Mg(1), one V(2), and two equivalent Mn(1) atoms to form distorted edge-sharing OMgMn2V tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn2V2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.319
_cell_length_b   5.319
_cell_length_c   6.525
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   66.453
_symmetry_Int_Tables_number   1
_cell_volume   169.227
_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  0.661  0.661  0.250  1.0
  Mn  Mn1  1  0.002  0.002  0.508  1.0
  Mn  Mn2  1  0.002  0.002  0.992  1.0
  V  V3  1  0.644  0.644  0.750  1.0
  V  V4  1  0.351  0.351  0.250  1.0
  O  O5  1  0.238  0.238  0.457  1.0
  O  O6  1  0.722  0.245  0.250  1.0
  O  O7  1  0.245  0.722  0.250  1.0
  O  O8  1  0.287  0.775  0.750  1.0
  O  O9  1  0.238  0.238  0.043  1.0
  O  O10  1  0.755  0.755  0.976  1.0
  O  O11  1  0.775  0.287  0.750  1.0
  O  O12  1  0.755  0.755  0.524  1.0
[/CIF]
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The material described by MgV2Mn2O8 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form distorted MgO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra, corners with two equivalent V(1)O4 tetrahedra, and  an edgeedge with one V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 67-68°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(3) and two equivalent O(4) atoms to form VO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second V site, V(2) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form VO4 tetrahedra that share corners with six equivalent Mn(1)O6 octahedra and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(2) and one Mn(1) atom. In the second O site, O(2) is bonded to one Mg(1), one V(2), and two equivalent Mn(1) atoms to form distorted edge-sharing OMgMn2V tetrahedra. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgMn2V2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.319
_cell_length_b   5.319
_cell_length_c   6.525
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   66.453
_symmetry_Int_Tables_number   1
_cell_volume   169.227
_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  0.661  0.661  0.250  1.0
  Mn  Mn1  1  0.002  0.002  0.508  1.0
  Mn  Mn2  1  0.002  0.002  0.992  1.0
  V  V3  1  0.644  0.644  0.750  1.0
  V  V4  1  0.351  0.351  0.250  1.0
  O  O5  1  0.238  0.238  0.457  1.0
  O  O6  1  0.722  0.245  0.250  1.0
  O  O7  1  0.245  0.722  0.250  1.0
  O  O8  1  0.287  0.775  0.750  1.0
  O  O9  1  0.238  0.238  0.043  1.0
  O  O10  1  0.755  0.755  0.976  1.0
  O  O11  1  0.775  0.287  0.750  1.0
  O  O12  1  0.755  0.755  0.524  1.0
[/CIF]
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