The material structure described by MgPrV2O6 crystallizes in the monoclinic Pc space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 28-40°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 28-40°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Pr(1), one V(1), and one V(2) atom to form distorted corner-sharing OPrMgV2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Pr(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Pr(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Pr(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Pr(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Pr(1), one V(1), and one V(2) atom to form distorted corner-sharing OPrMgV2 tetrahedra. is represented by the CIF file [CIF]
data_PrMgV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   5.345
_cell_length_c   9.363
_cell_angle_alpha   55.427
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.376
_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
  Pr  Pr0  1  0.298  0.759  0.250  1.0
  Pr  Pr1  1  0.702  0.759  0.750  1.0
  Mg  Mg2  1  0.801  0.232  0.248  1.0
  Mg  Mg3  1  0.199  0.232  0.748  1.0
  V  V4  1  0.758  0.995  0.001  1.0
  V  V5  1  0.753  0.498  0.500  1.0
  V  V6  1  0.242  0.995  0.501  1.0
  V  V7  1  0.247  0.498  1.000  1.0
  O  O8  1  0.804  0.334  0.750  1.0
  O  O9  1  0.019  0.151  0.055  1.0
  O  O10  1  0.029  0.775  0.443  1.0
  O  O11  1  0.542  0.884  0.443  1.0
  O  O12  1  0.555  0.251  0.061  1.0
  O  O13  1  0.275  0.620  0.749  1.0
  O  O14  1  0.196  0.334  0.250  1.0
  O  O15  1  0.971  0.775  0.943  1.0
  O  O16  1  0.981  0.151  0.555  1.0
  O  O17  1  0.458  0.884  0.943  1.0
  O  O18  1  0.445  0.251  0.561  1.0
  O  O19  1  0.725  0.620  0.249  1.0
[/CIF]
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The material structure described by MgPrV2O6 crystallizes in the monoclinic Pc space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. Pr(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(6), two equivalent O(4), and two equivalent O(5) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 28-40°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles range from 28-40°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Pr(1), one V(1), and one V(2) atom to form distorted corner-sharing OPrMgV2 tetrahedra. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Pr(1), one V(1), and one V(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Mg(1), one Pr(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Pr(1), one V(1), and one V(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Mg(1), two equivalent Pr(1), one V(1), and one V(2) atom. In the sixth O site, O(6) is bonded to one Mg(1), one Pr(1), one V(1), and one V(2) atom to form distorted corner-sharing OPrMgV2 tetrahedra. is represented by the CIF file [CIF]
data_PrMgV2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   5.345
_cell_length_c   9.363
_cell_angle_alpha   55.427
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.376
_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
  Pr  Pr0  1  0.298  0.759  0.250  1.0
  Pr  Pr1  1  0.702  0.759  0.750  1.0
  Mg  Mg2  1  0.801  0.232  0.248  1.0
  Mg  Mg3  1  0.199  0.232  0.748  1.0
  V  V4  1  0.758  0.995  0.001  1.0
  V  V5  1  0.753  0.498  0.500  1.0
  V  V6  1  0.242  0.995  0.501  1.0
  V  V7  1  0.247  0.498  1.000  1.0
  O  O8  1  0.804  0.334  0.750  1.0
  O  O9  1  0.019  0.151  0.055  1.0
  O  O10  1  0.029  0.775  0.443  1.0
  O  O11  1  0.542  0.884  0.443  1.0
  O  O12  1  0.555  0.251  0.061  1.0
  O  O13  1  0.275  0.620  0.749  1.0
  O  O14  1  0.196  0.334  0.250  1.0
  O  O15  1  0.971  0.775  0.943  1.0
  O  O16  1  0.981  0.151  0.555  1.0
  O  O17  1  0.458  0.884  0.943  1.0
  O  O18  1  0.445  0.251  0.561  1.0
  O  O19  1  0.725  0.620  0.249  1.0
[/CIF]
.