The material structure described by MgSc2 is beta-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(2), and four equivalent Sc(3) atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with three equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with eight equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(3)Mg6Sc6 cuboctahedra, and faces with six equivalent Mg(2)Mg4Sc8 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Sc(3), two equivalent Sc(4), and four equivalent Sc(1) atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with three equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with eight equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(1)Mg6Sc6 cuboctahedra, and faces with six equivalent Mg(1)Mg4Sc8 cuboctahedra. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Mg(1), four equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Sc(4) atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with four equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with eight equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(1)Mg6Sc6 cuboctahedra, and faces with six equivalent Sc(4)Mg2Sc10 cuboctahedra. In the second Sc site, Sc(2) is bonded to two equivalent Mg(1), two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), and four equivalent Sc(4) atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with eight equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with four equivalent Sc(4)Mg2Sc10 cuboctahedra, and faces with six equivalent Sc(3)Mg6Sc6 cuboctahedra. In the third Sc site, Sc(3) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Sc(2), two equivalent Sc(3), and two equivalent Sc(4) atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with four equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with eight equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(3)Mg6Sc6 cuboctahedra, and faces with six equivalent Sc(2)Mg2Sc10 cuboctahedra. In the fourth Sc site, Sc(4) is bonded to two equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(3), two equivalent Sc(4), and four equivalent Sc(2) atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with eight equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with four equivalent Sc(4)Mg2Sc10 cuboctahedra, and faces with six equivalent Sc(1)Mg6Sc6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.333
_cell_length_b   8.409
_cell_length_c   5.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   78.564
_symmetry_Int_Tables_number   1
_cell_volume   143.762
_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  0.326  0.343  0.000  1.0
  Mg  Mg1  1  0.448  0.101  0.500  1.0
  Sc  Sc2  1  0.993  0.014  0.000  1.0
  Sc  Sc3  1  0.665  0.672  1.000  1.0
  Sc  Sc4  1  0.786  0.430  0.500  1.0
  Sc  Sc5  1  0.115  0.773  0.500  1.0
[/CIF]
.
The material structure described by MgSc2 is beta-derived structured and crystallizes in the monoclinic Pm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(2), and four equivalent Sc(3) atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with three equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with eight equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(3)Mg6Sc6 cuboctahedra, and faces with six equivalent Mg(2)Mg4Sc8 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Sc(3), two equivalent Sc(4), and four equivalent Sc(1) atoms to form MgMg4Sc8 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with three equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with eight equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(1)Mg6Sc6 cuboctahedra, and faces with six equivalent Mg(1)Mg4Sc8 cuboctahedra. There are four inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Mg(1), four equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(2), and two equivalent Sc(4) atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with four equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with eight equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(1)Mg6Sc6 cuboctahedra, and faces with six equivalent Sc(4)Mg2Sc10 cuboctahedra. In the second Sc site, Sc(2) is bonded to two equivalent Mg(1), two equivalent Sc(1), two equivalent Sc(2), two equivalent Sc(3), and four equivalent Sc(4) atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent Mg(1)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(2)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(1)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with eight equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with four equivalent Sc(4)Mg2Sc10 cuboctahedra, and faces with six equivalent Sc(3)Mg6Sc6 cuboctahedra. In the third Sc site, Sc(3) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Sc(2), two equivalent Sc(3), and two equivalent Sc(4) atoms to form ScMg6Sc6 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(4)Mg2Sc10 cuboctahedra, edges with four equivalent Mg(1)Mg4Sc8 cuboctahedra, edges with eight equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(4)Mg2Sc10 cuboctahedra, faces with two equivalent Sc(1)Mg6Sc6 cuboctahedra, faces with four equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with four equivalent Sc(3)Mg6Sc6 cuboctahedra, and faces with six equivalent Sc(2)Mg2Sc10 cuboctahedra. In the fourth Sc site, Sc(4) is bonded to two equivalent Mg(2), two equivalent Sc(1), two equivalent Sc(3), two equivalent Sc(4), and four equivalent Sc(2) atoms to form ScMg2Sc10 cuboctahedra that share corners with six equivalent Mg(2)Mg4Sc8 cuboctahedra, corners with six equivalent Sc(4)Mg2Sc10 cuboctahedra, corners with six equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with three equivalent Mg(2)Mg4Sc8 cuboctahedra, edges with three equivalent Sc(3)Mg6Sc6 cuboctahedra, edges with four equivalent Sc(2)Mg2Sc10 cuboctahedra, edges with eight equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(1)Mg4Sc8 cuboctahedra, faces with two equivalent Mg(2)Mg4Sc8 cuboctahedra, faces with two equivalent Sc(3)Mg6Sc6 cuboctahedra, faces with four equivalent Sc(2)Mg2Sc10 cuboctahedra, faces with four equivalent Sc(4)Mg2Sc10 cuboctahedra, and faces with six equivalent Sc(1)Mg6Sc6 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.333
_cell_length_b   8.409
_cell_length_c   5.233
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   78.564
_symmetry_Int_Tables_number   1
_cell_volume   143.762
_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  0.326  0.343  0.000  1.0
  Mg  Mg1  1  0.448  0.101  0.500  1.0
  Sc  Sc2  1  0.993  0.014  0.000  1.0
  Sc  Sc3  1  0.665  0.672  1.000  1.0
  Sc  Sc4  1  0.786  0.430  0.500  1.0
  Sc  Sc5  1  0.115  0.773  0.500  1.0
[/CIF]
.