The material structure described by MgNb4VO12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted MgO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Nb(3)O6 octahedra, edges with two equivalent Nb(4)O6 octahedra, and  a faceface with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted NbO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted NbO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-61°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-62°. V(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(3), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(4), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Mg(1), one Nb(1), one Nb(4), and one V(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Mg(1), one Nb(2), one Nb(3), and one V(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Nb(1), one Nb(3), and one V(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(3) atom. is represented by the CIF card [CIF]
data_MgNb4VO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.734
_cell_length_b   11.336
_cell_length_c   9.991
_cell_angle_alpha   27.841
_cell_angle_beta   49.839
_cell_angle_gamma   55.253
_symmetry_Int_Tables_number   1
_cell_volume   231.793
_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  0.795  0.999  0.787  1.0
  Nb  Nb1  1  0.028  0.016  0.970  1.0
  Nb  Nb2  1  0.981  0.490  0.017  1.0
  Nb  Nb3  1  0.524  0.983  0.505  1.0
  Nb  Nb4  1  0.484  0.509  0.497  1.0
  V  V5  1  0.294  1.000  0.293  1.0
  O  O6  1  0.329  0.293  0.129  1.0
  O  O7  1  0.207  0.089  0.641  1.0
  O  O8  1  0.134  0.314  0.714  1.0
  O  O9  1  0.861  0.182  0.240  1.0
  O  O10  1  0.373  0.822  0.092  1.0
  O  O11  1  0.734  0.360  0.377  1.0
  O  O12  1  0.229  0.631  0.608  1.0
  O  O13  1  0.607  0.185  0.853  1.0
  O  O14  1  0.097  0.816  0.727  1.0
  O  O15  1  0.821  0.712  0.211  1.0
  O  O16  1  0.715  0.903  0.327  1.0
  O  O17  1  0.632  0.685  0.846  1.0
[/CIF]
.
The material structure described by MgNb4VO12 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one O(10), one O(2), one O(5), one O(6), one O(8), and one O(9) atom to form distorted MgO6 octahedra that share  a cornercorner with one Nb(1)O6 octahedra, corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra,  an edgeedge with one Nb(3)O6 octahedra, edges with two equivalent Nb(4)O6 octahedra, and  a faceface with one Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-60°. There are four inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(5), and one O(8) atom to form distorted NbO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra, corners with two equivalent Nb(3)O6 octahedra, corners with four equivalent Nb(4)O6 octahedra,  an edgeedge with one V(1)O6 octahedra, and  a faceface with one Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the second Nb site, Nb(2) is bonded to one O(1), one O(12), one O(4), one O(6), one O(7), and one O(9) atom to form NbO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra, corners with four equivalent Nb(3)O6 octahedra, and edges with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-60°. In the third Nb site, Nb(3) is bonded to one O(1), one O(11), one O(12), one O(2), one O(4), and one O(9) atom to form distorted NbO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Nb(1)O6 octahedra, corners with four equivalent Nb(2)O6 octahedra,  an edgeedge with one Mg(1)O6 octahedra, and  a faceface with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-61°. In the fourth Nb site, Nb(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form NbO6 octahedra that share corners with two equivalent Nb(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, corners with four equivalent Nb(1)O6 octahedra, and edges with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 33-62°. V(1) is bonded to one O(1), one O(11), one O(4), one O(7), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Nb(3)O6 octahedra, corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Nb(4)O6 octahedra,  an edgeedge with one Nb(1)O6 octahedra, edges with two equivalent Nb(2)O6 octahedra, and  a faceface with one Nb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Nb(2), one Nb(3), and one V(1) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Mg(1), one Nb(1), and one Nb(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Nb(1) and one Nb(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(3), and one V(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mg(1), one Nb(2), and one Nb(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Nb(2), one Nb(4), and one V(1) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Mg(1), one Nb(1), one Nb(4), and one V(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Mg(1), one Nb(2), one Nb(3), and one V(1) atom. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Mg(1), one Nb(1), and one Nb(4) atom. In the eleventh O site, O(11) is bonded in a T-shaped geometry to one Nb(1), one Nb(3), and one V(1) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Nb(2) and one Nb(3) atom. is represented by the CIF card [CIF]
data_MgNb4VO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.734
_cell_length_b   11.336
_cell_length_c   9.991
_cell_angle_alpha   27.841
_cell_angle_beta   49.839
_cell_angle_gamma   55.253
_symmetry_Int_Tables_number   1
_cell_volume   231.793
_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  0.795  0.999  0.787  1.0
  Nb  Nb1  1  0.028  0.016  0.970  1.0
  Nb  Nb2  1  0.981  0.490  0.017  1.0
  Nb  Nb3  1  0.524  0.983  0.505  1.0
  Nb  Nb4  1  0.484  0.509  0.497  1.0
  V  V5  1  0.294  1.000  0.293  1.0
  O  O6  1  0.329  0.293  0.129  1.0
  O  O7  1  0.207  0.089  0.641  1.0
  O  O8  1  0.134  0.314  0.714  1.0
  O  O9  1  0.861  0.182  0.240  1.0
  O  O10  1  0.373  0.822  0.092  1.0
  O  O11  1  0.734  0.360  0.377  1.0
  O  O12  1  0.229  0.631  0.608  1.0
  O  O13  1  0.607  0.185  0.853  1.0
  O  O14  1  0.097  0.816  0.727  1.0
  O  O15  1  0.821  0.712  0.211  1.0
  O  O16  1  0.715  0.903  0.327  1.0
  O  O17  1  0.632  0.685  0.846  1.0
[/CIF]
.