The material structure described by MgSc2 is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to five equivalent Mg(1), three equivalent Sc(2), and four equivalent Sc(1) atoms to form MgMg5Sc7 cuboctahedra that share corners with six equivalent Mg(1)Mg5Sc7 cuboctahedra, corners with six equivalent Sc(2)Mg3Sc9 cuboctahedra, corners with six equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with two equivalent Mg(1)Mg5Sc7 cuboctahedra, edges with seven equivalent Sc(2)Mg3Sc9 cuboctahedra, edges with nine equivalent Sc(1)Mg4Sc8 cuboctahedra, faces with six equivalent Sc(1)Mg4Sc8 cuboctahedra, faces with seven equivalent Mg(1)Mg5Sc7 cuboctahedra, and faces with seven equivalent Sc(2)Mg3Sc9 cuboctahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent Mg(1), three equivalent Sc(1), and five equivalent Sc(2) atoms to form ScMg4Sc8 cuboctahedra that share corners with six equivalent Mg(1)Mg5Sc7 cuboctahedra, corners with six equivalent Sc(2)Mg3Sc9 cuboctahedra, corners with six equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with four equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with five equivalent Sc(2)Mg3Sc9 cuboctahedra, edges with nine equivalent Mg(1)Mg5Sc7 cuboctahedra, faces with six equivalent Mg(1)Mg5Sc7 cuboctahedra, faces with six equivalent Sc(1)Mg4Sc8 cuboctahedra, and faces with eight equivalent Sc(2)Mg3Sc9 cuboctahedra. In the second Sc site, Sc(2) is bonded to three equivalent Mg(1), four equivalent Sc(2), and five equivalent Sc(1) atoms to form ScMg3Sc9 cuboctahedra that share corners with six equivalent Mg(1)Mg5Sc7 cuboctahedra, corners with six equivalent Sc(2)Mg3Sc9 cuboctahedra, corners with six equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with five equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with six equivalent Sc(2)Mg3Sc9 cuboctahedra, edges with seven equivalent Mg(1)Mg5Sc7 cuboctahedra, faces with five equivalent Sc(2)Mg3Sc9 cuboctahedra, faces with seven equivalent Mg(1)Mg5Sc7 cuboctahedra, and faces with eight equivalent Sc(1)Mg4Sc8 cuboctahedra. is represented by the CIF file [CIF]
data_MgSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.198
_cell_length_b   6.198
_cell_length_c   7.688
_cell_angle_alpha   76.377
_cell_angle_beta   76.377
_cell_angle_gamma   30.609
_symmetry_Int_Tables_number   1
_cell_volume   145.816
_cell_formula_units_Z   2
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  0.360  0.360  0.025  1.0
  Mg  Mg1  1  0.640  0.640  0.975  1.0
  Sc  Sc2  1  0.025  0.025  0.693  1.0
  Sc  Sc3  1  0.304  0.304  0.634  1.0
  Sc  Sc4  1  0.696  0.696  0.366  1.0
  Sc  Sc5  1  0.975  0.975  0.307  1.0
[/CIF]
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The material structure described by MgSc2 is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to five equivalent Mg(1), three equivalent Sc(2), and four equivalent Sc(1) atoms to form MgMg5Sc7 cuboctahedra that share corners with six equivalent Mg(1)Mg5Sc7 cuboctahedra, corners with six equivalent Sc(2)Mg3Sc9 cuboctahedra, corners with six equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with two equivalent Mg(1)Mg5Sc7 cuboctahedra, edges with seven equivalent Sc(2)Mg3Sc9 cuboctahedra, edges with nine equivalent Sc(1)Mg4Sc8 cuboctahedra, faces with six equivalent Sc(1)Mg4Sc8 cuboctahedra, faces with seven equivalent Mg(1)Mg5Sc7 cuboctahedra, and faces with seven equivalent Sc(2)Mg3Sc9 cuboctahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent Mg(1), three equivalent Sc(1), and five equivalent Sc(2) atoms to form ScMg4Sc8 cuboctahedra that share corners with six equivalent Mg(1)Mg5Sc7 cuboctahedra, corners with six equivalent Sc(2)Mg3Sc9 cuboctahedra, corners with six equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with four equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with five equivalent Sc(2)Mg3Sc9 cuboctahedra, edges with nine equivalent Mg(1)Mg5Sc7 cuboctahedra, faces with six equivalent Mg(1)Mg5Sc7 cuboctahedra, faces with six equivalent Sc(1)Mg4Sc8 cuboctahedra, and faces with eight equivalent Sc(2)Mg3Sc9 cuboctahedra. In the second Sc site, Sc(2) is bonded to three equivalent Mg(1), four equivalent Sc(2), and five equivalent Sc(1) atoms to form ScMg3Sc9 cuboctahedra that share corners with six equivalent Mg(1)Mg5Sc7 cuboctahedra, corners with six equivalent Sc(2)Mg3Sc9 cuboctahedra, corners with six equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with five equivalent Sc(1)Mg4Sc8 cuboctahedra, edges with six equivalent Sc(2)Mg3Sc9 cuboctahedra, edges with seven equivalent Mg(1)Mg5Sc7 cuboctahedra, faces with five equivalent Sc(2)Mg3Sc9 cuboctahedra, faces with seven equivalent Mg(1)Mg5Sc7 cuboctahedra, and faces with eight equivalent Sc(1)Mg4Sc8 cuboctahedra. is represented by the CIF file [CIF]
data_MgSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.198
_cell_length_b   6.198
_cell_length_c   7.688
_cell_angle_alpha   76.377
_cell_angle_beta   76.377
_cell_angle_gamma   30.609
_symmetry_Int_Tables_number   1
_cell_volume   145.816
_cell_formula_units_Z   2
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  0.360  0.360  0.025  1.0
  Mg  Mg1  1  0.640  0.640  0.975  1.0
  Sc  Sc2  1  0.025  0.025  0.693  1.0
  Sc  Sc3  1  0.304  0.304  0.634  1.0
  Sc  Sc4  1  0.696  0.696  0.366  1.0
  Sc  Sc5  1  0.975  0.975  0.307  1.0
[/CIF]
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