The material structure described by MgV4(PO5)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra,  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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-52°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the third V site, V(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  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 27-47°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  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 32-42°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) 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(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the CIF file [CIF]
data_MgV4(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.281
_cell_length_b   10.204
_cell_length_c   7.340
_cell_angle_alpha   70.127
_cell_angle_beta   69.376
_cell_angle_gamma   75.451
_symmetry_Int_Tables_number   1
_cell_volume   344.187
_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  0.250  1.0
  V  V1  1  0.022  0.492  0.998  1.0
  V  V2  1  0.000  0.750  0.250  1.0
  V  V3  1  0.500  0.250  0.750  1.0
  V  V4  1  0.978  0.008  0.502  1.0
  P  P5  1  0.606  0.065  0.193  1.0
  P  P6  1  0.394  0.435  0.307  1.0
  P  P7  1  0.377  0.937  0.799  1.0
  P  P8  1  0.623  0.563  0.701  1.0
  O  O9  1  0.296  0.080  0.314  1.0
  O  O10  1  0.223  0.406  0.199  1.0
  O  O11  1  0.096  0.841  0.386  1.0
  O  O12  1  0.326  0.828  0.011  1.0
  O  O13  1  0.299  0.590  0.322  1.0
  O  O14  1  0.325  0.089  0.821  1.0
  O  O15  1  0.355  0.332  0.517  1.0
  O  O16  1  0.172  0.351  0.901  1.0
  O  O17  1  0.777  0.094  0.301  1.0
  O  O18  1  0.188  0.920  0.693  1.0
  O  O19  1  0.704  0.420  0.186  1.0
  O  O20  1  0.318  0.595  0.820  1.0
  O  O21  1  0.828  0.149  0.599  1.0
  O  O22  1  0.645  0.168  0.983  1.0
  O  O23  1  0.812  0.580  0.807  1.0
  O  O24  1  0.701  0.910  0.178  1.0
  O  O25  1  0.674  0.672  0.489  1.0
  O  O26  1  0.904  0.659  0.114  1.0
  O  O27  1  0.682  0.905  0.680  1.0
  O  O28  1  0.675  0.411  0.679  1.0
[/CIF]
.
The material structure described by MgV4(PO5)4 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(8), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one Mg(1)O6 octahedra,  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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-52°. In the second V site, V(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. In the third V site, V(3) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(8) atoms to form VO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  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 27-47°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mg(1)O6 octahedra,  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 32-42°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(1), one V(2), and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) 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(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. is represented by the CIF file [CIF]
data_MgV4(PO5)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.281
_cell_length_b   10.204
_cell_length_c   7.340
_cell_angle_alpha   70.127
_cell_angle_beta   69.376
_cell_angle_gamma   75.451
_symmetry_Int_Tables_number   1
_cell_volume   344.187
_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  0.250  1.0
  V  V1  1  0.022  0.492  0.998  1.0
  V  V2  1  0.000  0.750  0.250  1.0
  V  V3  1  0.500  0.250  0.750  1.0
  V  V4  1  0.978  0.008  0.502  1.0
  P  P5  1  0.606  0.065  0.193  1.0
  P  P6  1  0.394  0.435  0.307  1.0
  P  P7  1  0.377  0.937  0.799  1.0
  P  P8  1  0.623  0.563  0.701  1.0
  O  O9  1  0.296  0.080  0.314  1.0
  O  O10  1  0.223  0.406  0.199  1.0
  O  O11  1  0.096  0.841  0.386  1.0
  O  O12  1  0.326  0.828  0.011  1.0
  O  O13  1  0.299  0.590  0.322  1.0
  O  O14  1  0.325  0.089  0.821  1.0
  O  O15  1  0.355  0.332  0.517  1.0
  O  O16  1  0.172  0.351  0.901  1.0
  O  O17  1  0.777  0.094  0.301  1.0
  O  O18  1  0.188  0.920  0.693  1.0
  O  O19  1  0.704  0.420  0.186  1.0
  O  O20  1  0.318  0.595  0.820  1.0
  O  O21  1  0.828  0.149  0.599  1.0
  O  O22  1  0.645  0.168  0.983  1.0
  O  O23  1  0.812  0.580  0.807  1.0
  O  O24  1  0.701  0.910  0.178  1.0
  O  O25  1  0.674  0.672  0.489  1.0
  O  O26  1  0.904  0.659  0.114  1.0
  O  O27  1  0.682  0.905  0.680  1.0
  O  O28  1  0.675  0.411  0.679  1.0
[/CIF]
.