The material described by MgSc2O4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Sc site, Sc(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Sc(1), and two equivalent Sc(2) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and three equivalent Sc(1) atoms to form a mixture of edge and corner-sharing OMg2Sc3 square pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Mg(1), one Sc(2), and two equivalent Sc(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and three equivalent Sc(2) atoms to form a mixture of distorted edge and corner-sharing OMg2Sc3 trigonal bipyramids. is represented by the CIF file [CIF]
data_MgSc2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.076
_cell_length_b   9.329
_cell_length_c   10.900
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.747
_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  0.750  0.743  0.146  1.0
  Mg  Mg1  1  0.750  0.243  0.354  1.0
  Mg  Mg2  1  0.250  0.257  0.854  1.0
  Mg  Mg3  1  0.250  0.757  0.646  1.0
  Sc  Sc4  1  0.750  0.085  0.607  1.0
  Sc  Sc5  1  0.750  0.585  0.893  1.0
  Sc  Sc6  1  0.250  0.915  0.393  1.0
  Sc  Sc7  1  0.250  0.415  0.107  1.0
  Sc  Sc8  1  0.750  0.070  0.117  1.0
  Sc  Sc9  1  0.750  0.570  0.383  1.0
  Sc  Sc10  1  0.250  0.930  0.883  1.0
  Sc  Sc11  1  0.250  0.430  0.617  1.0
  O  O12  1  0.750  0.292  0.687  1.0
  O  O13  1  0.750  0.792  0.813  1.0
  O  O14  1  0.250  0.708  0.313  1.0
  O  O15  1  0.250  0.208  0.187  1.0
  O  O16  1  0.750  0.368  0.969  1.0
  O  O17  1  0.750  0.868  0.531  1.0
  O  O18  1  0.250  0.632  0.031  1.0
  O  O19  1  0.250  0.132  0.469  1.0
  O  O20  1  0.750  0.977  0.286  1.0
  O  O21  1  0.750  0.477  0.214  1.0
  O  O22  1  0.250  0.023  0.714  1.0
  O  O23  1  0.250  0.523  0.786  1.0
  O  O24  1  0.750  0.087  0.922  1.0
  O  O25  1  0.750  0.587  0.578  1.0
  O  O26  1  0.250  0.913  0.078  1.0
  O  O27  1  0.250  0.413  0.422  1.0
[/CIF]
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The material described by MgSc2O4 crystallizes in the orthorhombic Pnma space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one O(1), two equivalent O(3), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. In the second Sc site, Sc(2) is bonded to one O(3), two equivalent O(1), and three equivalent O(4) atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles range from 50-66°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Sc(1), and two equivalent Sc(2) atoms. In the second O site, O(2) is bonded to two equivalent Mg(1) and three equivalent Sc(1) atoms to form a mixture of edge and corner-sharing OMg2Sc3 square pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Mg(1), one Sc(2), and two equivalent Sc(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Mg(1) and three equivalent Sc(2) atoms to form a mixture of distorted edge and corner-sharing OMg2Sc3 trigonal bipyramids. is represented by the CIF file [CIF]
data_MgSc2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.076
_cell_length_b   9.329
_cell_length_c   10.900
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.747
_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  0.750  0.743  0.146  1.0
  Mg  Mg1  1  0.750  0.243  0.354  1.0
  Mg  Mg2  1  0.250  0.257  0.854  1.0
  Mg  Mg3  1  0.250  0.757  0.646  1.0
  Sc  Sc4  1  0.750  0.085  0.607  1.0
  Sc  Sc5  1  0.750  0.585  0.893  1.0
  Sc  Sc6  1  0.250  0.915  0.393  1.0
  Sc  Sc7  1  0.250  0.415  0.107  1.0
  Sc  Sc8  1  0.750  0.070  0.117  1.0
  Sc  Sc9  1  0.750  0.570  0.383  1.0
  Sc  Sc10  1  0.250  0.930  0.883  1.0
  Sc  Sc11  1  0.250  0.430  0.617  1.0
  O  O12  1  0.750  0.292  0.687  1.0
  O  O13  1  0.750  0.792  0.813  1.0
  O  O14  1  0.250  0.708  0.313  1.0
  O  O15  1  0.250  0.208  0.187  1.0
  O  O16  1  0.750  0.368  0.969  1.0
  O  O17  1  0.750  0.868  0.531  1.0
  O  O18  1  0.250  0.632  0.031  1.0
  O  O19  1  0.250  0.132  0.469  1.0
  O  O20  1  0.750  0.977  0.286  1.0
  O  O21  1  0.750  0.477  0.214  1.0
  O  O22  1  0.250  0.023  0.714  1.0
  O  O23  1  0.250  0.523  0.786  1.0
  O  O24  1  0.750  0.087  0.922  1.0
  O  O25  1  0.750  0.587  0.578  1.0
  O  O26  1  0.250  0.913  0.078  1.0
  O  O27  1  0.250  0.413  0.422  1.0
[/CIF]
.