The crystal structure described by MgSc2Nb2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and faces with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Sc site, Sc(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Sc(1)O6 octahedra, corners with four equivalent Sc(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, corners with four equivalent Sc(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(2), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Sc(1), one Sc(2), and one Nb(1) atom. is represented by the CIF file [CIF]
data_MgSc2Nb2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.176
_cell_length_c   5.926
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.453
_symmetry_Int_Tables_number   1
_cell_volume   156.787
_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  0.500  0.750  0.105  1.0
  Sc  Sc1  1  0.500  0.750  0.634  1.0
  Sc  Sc2  1  0.500  0.250  0.363  1.0
  Nb  Nb3  1  0.000  0.250  0.850  1.0
  Nb  Nb4  1  0.000  0.750  0.140  1.0
  O  O5  1  0.756  0.593  0.884  1.0
  O  O6  1  0.244  0.907  0.884  1.0
  O  O7  1  0.762  0.074  0.127  1.0
  O  O8  1  0.283  0.901  0.359  1.0
  O  O9  1  0.737  0.096  0.636  1.0
  O  O10  1  0.238  0.426  0.127  1.0
  O  O11  1  0.263  0.404  0.636  1.0
  O  O12  1  0.717  0.599  0.359  1.0
[/CIF]
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The crystal structure described by MgSc2Nb2O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MgO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Sc(1)O6 octahedra, edges with two equivalent Sc(2)O6 octahedra, and faces with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Sc(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second Sc site, Sc(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form ScO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, and edges with two equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NbO6 octahedra that share corners with four equivalent Mg(1)O6 octahedra, corners with four equivalent Sc(1)O6 octahedra, corners with four equivalent Sc(2)O6 octahedra, and edges with two equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-53°. In the second Nb site, Nb(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with four equivalent Sc(1)O6 octahedra, corners with four equivalent Sc(2)O6 octahedra, edges with two equivalent Nb(1)O6 octahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(2), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Sc(1), one Sc(2), and one Nb(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Sc(1), one Sc(2), and one Nb(1) atom. is represented by the CIF file [CIF]
data_MgSc2Nb2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.116
_cell_length_b   5.176
_cell_length_c   5.926
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   92.453
_symmetry_Int_Tables_number   1
_cell_volume   156.787
_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  0.500  0.750  0.105  1.0
  Sc  Sc1  1  0.500  0.750  0.634  1.0
  Sc  Sc2  1  0.500  0.250  0.363  1.0
  Nb  Nb3  1  0.000  0.250  0.850  1.0
  Nb  Nb4  1  0.000  0.750  0.140  1.0
  O  O5  1  0.756  0.593  0.884  1.0
  O  O6  1  0.244  0.907  0.884  1.0
  O  O7  1  0.762  0.074  0.127  1.0
  O  O8  1  0.283  0.901  0.359  1.0
  O  O9  1  0.737  0.096  0.636  1.0
  O  O10  1  0.238  0.426  0.127  1.0
  O  O11  1  0.263  0.404  0.636  1.0
  O  O12  1  0.717  0.599  0.359  1.0
[/CIF]
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