The crystal structure described by MgV4(PO5)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(18), one O(19), one O(4), and one O(5) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(15), one O(18), one O(2), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-47°. In the second V site, V(2) is bonded to one O(16), one O(17), one O(18), one O(3), one O(4), and one O(5) atom to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-47°. In the third V site, V(3) is bonded to one O(13), one O(14), one O(20), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-33°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(13), one O(19), one O(3), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-36°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. In the third P site, P(3) is bonded to one O(10), one O(19), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-45°. In the fourth P site, P(4) is bonded to one O(12), one O(15), one O(17), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-50°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(4) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(3) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(4) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mg(1), one V(4), and one P(3) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(3) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.210
_cell_length_b   10.358
_cell_length_c   7.463
_cell_angle_alpha   68.505
_cell_angle_beta   69.822
_cell_angle_gamma   77.132
_symmetry_Int_Tables_number   1
_cell_volume   349.564
_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  0.590  0.706  0.966  1.0
  V  V1  1  0.072  0.465  0.015  1.0
  V  V2  1  0.968  0.737  0.238  1.0
  V  V3  1  0.546  0.251  0.728  1.0
  V  V4  1  0.968  0.988  0.477  1.0
  P  P5  1  0.587  0.045  0.192  1.0
  P  P6  1  0.399  0.448  0.309  1.0
  P  P7  1  0.322  0.963  0.794  1.0
  P  P8  1  0.688  0.546  0.711  1.0
  O  O9  1  0.273  0.075  0.295  1.0
  O  O10  1  0.186  0.394  0.264  1.0
  O  O11  1  0.045  0.843  0.417  1.0
  O  O12  1  0.253  0.859  0.012  1.0
  O  O13  1  0.324  0.612  0.260  1.0
  O  O14  1  0.293  0.114  0.791  1.0
  O  O15  1  0.378  0.381  0.536  1.0
  O  O16  1  0.214  0.331  0.926  1.0
  O  O17  1  0.740  0.083  0.311  1.0
  O  O18  1  0.135  0.943  0.688  1.0
  O  O19  1  0.693  0.422  0.180  1.0
  O  O20  1  0.402  0.582  0.854  1.0
  O  O21  1  0.795  0.174  0.580  1.0
  O  O22  1  0.654  0.138  0.974  1.0
  O  O23  1  0.891  0.583  0.793  1.0
  O  O24  1  0.664  0.890  0.209  1.0
  O  O25  1  0.722  0.640  0.493  1.0
  O  O26  1  0.908  0.665  0.085  1.0
  O  O27  1  0.628  0.905  0.709  1.0
  O  O28  1  0.737  0.392  0.719  1.0
[/CIF]
.
The crystal structure described by MgV4(PO5)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(12), one O(15), one O(18), one O(19), one O(4), and one O(5) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(11), one O(12), one O(15), one O(18), one O(2), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-47°. In the second V site, V(2) is bonded to one O(16), one O(17), one O(18), one O(3), one O(4), and one O(5) atom to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-47°. In the third V site, V(3) is bonded to one O(13), one O(14), one O(20), one O(6), one O(7), and one O(8) atom to form distorted VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-33°. In the fourth V site, V(4) is bonded to one O(1), one O(10), one O(13), one O(19), one O(3), and one O(9) atom to form distorted VO6 octahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-36°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(14), one O(16), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-43°. In the second P site, P(2) is bonded to one O(11), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-53°. In the third P site, P(3) is bonded to one O(10), one O(19), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-45°. In the fourth P site, P(4) is bonded to one O(12), one O(15), one O(17), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-50°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(4) and one P(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(4) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Mg(1), one V(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(3) and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(4) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(4) and one P(3) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(4) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one V(2) and one P(4) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Mg(1), one V(4), and one P(3) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one V(3) and one P(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgV4(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.210
_cell_length_b   10.358
_cell_length_c   7.463
_cell_angle_alpha   68.505
_cell_angle_beta   69.822
_cell_angle_gamma   77.132
_symmetry_Int_Tables_number   1
_cell_volume   349.564
_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  0.590  0.706  0.966  1.0
  V  V1  1  0.072  0.465  0.015  1.0
  V  V2  1  0.968  0.737  0.238  1.0
  V  V3  1  0.546  0.251  0.728  1.0
  V  V4  1  0.968  0.988  0.477  1.0
  P  P5  1  0.587  0.045  0.192  1.0
  P  P6  1  0.399  0.448  0.309  1.0
  P  P7  1  0.322  0.963  0.794  1.0
  P  P8  1  0.688  0.546  0.711  1.0
  O  O9  1  0.273  0.075  0.295  1.0
  O  O10  1  0.186  0.394  0.264  1.0
  O  O11  1  0.045  0.843  0.417  1.0
  O  O12  1  0.253  0.859  0.012  1.0
  O  O13  1  0.324  0.612  0.260  1.0
  O  O14  1  0.293  0.114  0.791  1.0
  O  O15  1  0.378  0.381  0.536  1.0
  O  O16  1  0.214  0.331  0.926  1.0
  O  O17  1  0.740  0.083  0.311  1.0
  O  O18  1  0.135  0.943  0.688  1.0
  O  O19  1  0.693  0.422  0.180  1.0
  O  O20  1  0.402  0.582  0.854  1.0
  O  O21  1  0.795  0.174  0.580  1.0
  O  O22  1  0.654  0.138  0.974  1.0
  O  O23  1  0.891  0.583  0.793  1.0
  O  O24  1  0.664  0.890  0.209  1.0
  O  O25  1  0.722  0.640  0.493  1.0
  O  O26  1  0.908  0.665  0.085  1.0
  O  O27  1  0.628  0.905  0.709  1.0
  O  O28  1  0.737  0.392  0.719  1.0
[/CIF]
.