The crystal structure described by MgSc2Cr2O8 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form MgO4 tetrahedra that share corners with six equivalent Sc(1)O6 octahedra, corners with two equivalent Cr(2)O4 tetrahedra, and  an edgeedge with one Cr(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. Sc(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form ScO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Sc(1)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with six equivalent Sc(1)O6 octahedra and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form CrO4 tetrahedra that share corners with six equivalent Sc(1)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one Cr(2) atom. In the second O site, O(2) is bonded to one Mg(1), two equivalent Sc(1), and one Cr(1) atom to form distorted edge-sharing OMgSc2Cr tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one Sc(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_MgSc2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   5.305
_cell_length_c   6.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   65.648
_symmetry_Int_Tables_number   1
_cell_volume   166.170
_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
  Sc  Sc1  1  0.005  0.005  0.994  1.0
  Sc  Sc2  1  0.005  0.005  0.506  1.0
  Cr  Cr3  1  0.345  0.345  0.250  1.0
  Cr  Cr4  1  0.646  0.646  0.750  1.0
  O  O5  1  0.271  0.786  0.750  1.0
  O  O6  1  0.248  0.733  0.250  1.0
  O  O7  1  0.230  0.230  0.037  1.0
  O  O8  1  0.230  0.230  0.463  1.0
  O  O9  1  0.764  0.764  0.522  1.0
  O  O10  1  0.764  0.764  0.978  1.0
  O  O11  1  0.733  0.248  0.250  1.0
  O  O12  1  0.786  0.271  0.750  1.0
[/CIF]
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The crystal structure described by MgSc2Cr2O8 crystallizes in the orthorhombic Amm2 space group. Mg(1) is bonded to two equivalent O(2) and two equivalent O(4) atoms to form MgO4 tetrahedra that share corners with six equivalent Sc(1)O6 octahedra, corners with two equivalent Cr(2)O4 tetrahedra, and  an edgeedge with one Cr(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-66°. Sc(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form ScO6 octahedra that share corners with three equivalent Mg(1)O4 tetrahedra, corners with three equivalent Cr(1)O4 tetrahedra, corners with three equivalent Cr(2)O4 tetrahedra, and edges with two equivalent Sc(1)O6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with six equivalent Sc(1)O6 octahedra and  an edgeedge with one Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-58°. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and two equivalent O(4) atoms to form CrO4 tetrahedra that share corners with six equivalent Sc(1)O6 octahedra and corners with two equivalent Mg(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-53°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Sc(1) and one Cr(2) atom. In the second O site, O(2) is bonded to one Mg(1), two equivalent Sc(1), and one Cr(1) atom to form distorted edge-sharing OMgSc2Cr tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Sc(1) and one Cr(1) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Mg(1), one Sc(1), and one Cr(2) atom. is represented by the CIF card [CIF]
data_MgSc2Cr2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.305
_cell_length_b   5.305
_cell_length_c   6.481
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   65.648
_symmetry_Int_Tables_number   1
_cell_volume   166.170
_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
  Sc  Sc1  1  0.005  0.005  0.994  1.0
  Sc  Sc2  1  0.005  0.005  0.506  1.0
  Cr  Cr3  1  0.345  0.345  0.250  1.0
  Cr  Cr4  1  0.646  0.646  0.750  1.0
  O  O5  1  0.271  0.786  0.750  1.0
  O  O6  1  0.248  0.733  0.250  1.0
  O  O7  1  0.230  0.230  0.037  1.0
  O  O8  1  0.230  0.230  0.463  1.0
  O  O9  1  0.764  0.764  0.522  1.0
  O  O10  1  0.764  0.764  0.978  1.0
  O  O11  1  0.733  0.248  0.250  1.0
  O  O12  1  0.786  0.271  0.750  1.0
[/CIF]
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