The compound described by MgNb2In2O8 crystallizes in the monoclinic P2 space group. Mg(1) is bonded in a 6-coordinate geometry to one In(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share corners with four equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second In site, In(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form InO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2), one In(1), and one In(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Nb(1), one In(1), and one In(2) atom to form a mixture of distorted corner and edge-sharing OMgNbIn2 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one In(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2In2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.347
_cell_length_b   5.286
_cell_length_c   6.419
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.012
_symmetry_Int_Tables_number   1
_cell_volume   181.181
_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  0.069  1.0
  Nb  Nb1  1  0.000  0.750  0.183  1.0
  Nb  Nb2  1  0.000  0.250  0.814  1.0
  In  In3  1  0.500  0.750  0.637  1.0
  In  In4  1  0.500  0.250  0.351  1.0
  O  O5  1  0.241  0.350  0.625  1.0
  O  O6  1  0.759  0.150  0.625  1.0
  O  O7  1  0.738  0.593  0.340  1.0
  O  O8  1  0.262  0.907  0.340  1.0
  O  O9  1  0.264  0.464  0.127  1.0
  O  O10  1  0.736  0.036  0.127  1.0
  O  O11  1  0.833  0.558  0.933  1.0
  O  O12  1  0.167  0.942  0.933  1.0
[/CIF]
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The compound described by MgNb2In2O8 crystallizes in the monoclinic P2 space group. Mg(1) is bonded in a 6-coordinate geometry to one In(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted NbO6 octahedra that share corners with four equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. In the second Nb site, Nb(2) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(4) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 7-coordinate geometry to one Mg(1), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second In site, In(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form InO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Nb(2), one In(1), and one In(2) atom. In the second O site, O(2) is bonded to one Mg(1), one Nb(1), one In(1), and one In(2) atom to form a mixture of distorted corner and edge-sharing OMgNbIn2 trigonal pyramids. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), and one In(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one Nb(1), one Nb(2), and one In(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgNb2In2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.347
_cell_length_b   5.286
_cell_length_c   6.419
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   87.012
_symmetry_Int_Tables_number   1
_cell_volume   181.181
_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  0.069  1.0
  Nb  Nb1  1  0.000  0.750  0.183  1.0
  Nb  Nb2  1  0.000  0.250  0.814  1.0
  In  In3  1  0.500  0.750  0.637  1.0
  In  In4  1  0.500  0.250  0.351  1.0
  O  O5  1  0.241  0.350  0.625  1.0
  O  O6  1  0.759  0.150  0.625  1.0
  O  O7  1  0.738  0.593  0.340  1.0
  O  O8  1  0.262  0.907  0.340  1.0
  O  O9  1  0.264  0.464  0.127  1.0
  O  O10  1  0.736  0.036  0.127  1.0
  O  O11  1  0.833  0.558  0.933  1.0
  O  O12  1  0.167  0.942  0.933  1.0
[/CIF]
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