The compound described by MgNbV3O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(7), one O(8), and two equivalent O(3) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 14-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Nb(1), one V(1), and one V(3) atom to form ONb2V2 trigonal pyramids that share corners with two equivalent O(2)Nb2V2 trigonal pyramids, edges with two equivalent O(7)MgNbV3 square pyramids, and edges with two equivalent O(8)MgNbV2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one V(1), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(1) and one V(2) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Nb(1), one V(2), and two equivalent V(3) atoms to form distorted OMgNbV3 square pyramids that share corners with two equivalent O(7)MgNbV3 square pyramids, corners with two equivalent O(8)MgNbV2 tetrahedra, and edges with two equivalent O(2)Nb2V2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mg(1), one Nb(1), and two equivalent V(1) atoms to form distorted OMgNbV2 tetrahedra that share corners with two equivalent O(7)MgNbV3 square pyramids, corners with two equivalent O(8)MgNbV2 tetrahedra, and edges with two equivalent O(2)Nb2V2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgNbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.635
_cell_length_b   6.645
_cell_length_c   6.774
_cell_angle_alpha   74.030
_cell_angle_beta   105.986
_cell_angle_gamma   144.935
_symmetry_Int_Tables_number   1
_cell_volume   164.293
_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  0.880  0.124  0.984  1.0
  Nb  Nb1  1  0.704  0.295  0.286  1.0
  V  V2  1  0.411  0.592  0.327  1.0
  V  V3  1  0.609  0.388  0.693  1.0
  V  V4  1  0.300  0.702  0.691  1.0
  O  O5  1  0.145  0.853  0.698  1.0
  O  O6  1  0.244  0.756  0.352  1.0
  O  O7  1  0.383  0.622  0.994  1.0
  O  O8  1  0.449  0.552  0.622  1.0
  O  O9  1  0.574  0.425  0.369  1.0
  O  O10  1  0.647  0.350  0.011  1.0
  O  O11  1  0.780  0.222  0.684  1.0
  O  O12  1  0.875  0.128  0.279  1.0
[/CIF]
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The compound described by MgNbV3O8 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a rectangular see-saw-like geometry to one O(7), one O(8), and two equivalent O(3) atoms. Nb(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), one O(7), one O(8), and two equivalent O(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 20-27°. In the second V site, V(2) is bonded to one O(4), one O(5), one O(6), one O(7), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 25-26°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 14-26°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one V(3) and two equivalent V(2) atoms. In the second O site, O(2) is bonded to two equivalent Nb(1), one V(1), and one V(3) atom to form ONb2V2 trigonal pyramids that share corners with two equivalent O(2)Nb2V2 trigonal pyramids, edges with two equivalent O(7)MgNbV3 square pyramids, and edges with two equivalent O(8)MgNbV2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to two equivalent Mg(1), one V(1), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one V(1), one V(2), and one V(3) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Nb(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Nb(1) and one V(2) atom. In the seventh O site, O(7) is bonded to one Mg(1), one Nb(1), one V(2), and two equivalent V(3) atoms to form distorted OMgNbV3 square pyramids that share corners with two equivalent O(7)MgNbV3 square pyramids, corners with two equivalent O(8)MgNbV2 tetrahedra, and edges with two equivalent O(2)Nb2V2 trigonal pyramids. In the eighth O site, O(8) is bonded to one Mg(1), one Nb(1), and two equivalent V(1) atoms to form distorted OMgNbV2 tetrahedra that share corners with two equivalent O(7)MgNbV3 square pyramids, corners with two equivalent O(8)MgNbV2 tetrahedra, and edges with two equivalent O(2)Nb2V2 trigonal pyramids. is represented by the CIF card [CIF]
data_MgNbV3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.635
_cell_length_b   6.645
_cell_length_c   6.774
_cell_angle_alpha   74.030
_cell_angle_beta   105.986
_cell_angle_gamma   144.935
_symmetry_Int_Tables_number   1
_cell_volume   164.293
_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  0.880  0.124  0.984  1.0
  Nb  Nb1  1  0.704  0.295  0.286  1.0
  V  V2  1  0.411  0.592  0.327  1.0
  V  V3  1  0.609  0.388  0.693  1.0
  V  V4  1  0.300  0.702  0.691  1.0
  O  O5  1  0.145  0.853  0.698  1.0
  O  O6  1  0.244  0.756  0.352  1.0
  O  O7  1  0.383  0.622  0.994  1.0
  O  O8  1  0.449  0.552  0.622  1.0
  O  O9  1  0.574  0.425  0.369  1.0
  O  O10  1  0.647  0.350  0.011  1.0
  O  O11  1  0.780  0.222  0.684  1.0
  O  O12  1  0.875  0.128  0.279  1.0
[/CIF]
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