The material described by MgVPO5 crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(19), one O(2), and one O(7) atom. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(16), one O(20), one O(6), and one O(8) atom. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(17), one O(3), and one O(6) atom. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one O(12), one O(18), one O(2), one O(4), one O(5), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(14), one O(17), one O(19), one O(3), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(2)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 are 45°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(16), one O(17), one O(19), and one O(5) atom 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the third V site, V(3) is bonded to one O(13), one O(18), one O(20), one O(4), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent 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 are 45°. In the fourth V site, V(4) is bonded to one O(11), one O(15), one O(18), one O(2), one O(20), and one O(6) atom to form VO6 octahedra that share corners with two equivalent 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 are 45°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(16), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. In the second P site, P(2) is bonded to one O(14), one O(15), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)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 27-51°. In the third P site, P(3) is bonded to one O(12), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)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 27-51°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(2), one Mg(3), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(4), one V(4), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(3), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(4), one V(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(4), one V(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(2), one Mg(3), one V(4), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(2), one V(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(4), one V(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mg(3), one V(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mg(3), one V(4), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(4), one V(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Mg(2), one V(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mg(1), one V(4), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Mg(2), one V(2), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Mg(3), one V(1), and one V(2) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Mg(4), one V(3), and one V(4) atom. In the nineteenth O site, O(19) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Mg(2), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_MgVPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.289
_cell_length_b   5.582
_cell_length_c   7.115
_cell_angle_alpha   107.025
_cell_angle_beta   106.969
_cell_angle_gamma   97.383
_symmetry_Int_Tables_number   1
_cell_volume   186.797
_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
  Mg  Mg0  1  0.752  0.621  0.246  1.0
  Mg  Mg1  1  0.250  0.382  0.738  1.0
  O  O2  1  0.366  0.347  0.122  1.0
  O  O3  1  0.255  0.269  0.428  1.0
  O  O4  1  0.635  0.657  0.862  1.0
  O  O5  1  0.746  0.734  0.556  1.0
  O  O6  1  0.826  0.328  0.639  1.0
  O  O7  1  0.132  0.729  0.872  1.0
  O  O8  1  0.176  0.675  0.346  1.0
  O  O9  1  0.869  0.273  0.112  1.0
  O  O10  1  0.404  0.086  0.742  1.0
  O  O11  1  0.598  0.917  0.243  1.0
  P  P12  1  0.173  0.383  0.252  1.0
  P  P13  1  0.828  0.619  0.732  1.0
  V  V14  1  0.501  0.001  0.492  1.0
  V  V15  1  0.501  0.002  0.992  1.0
[/CIF]
.
The material described by MgVPO5 crystallizes in the triclinic P1 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 5-coordinate geometry to one O(14), one O(15), one O(19), one O(2), and one O(7) atom. In the second Mg site, Mg(2) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(16), one O(20), one O(6), and one O(8) atom. In the third Mg site, Mg(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(17), one O(3), and one O(6) atom. In the fourth Mg site, Mg(4) is bonded in a 6-coordinate geometry to one O(12), one O(18), one O(2), one O(4), one O(5), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(14), one O(17), one O(19), one O(3), and one O(7) atom to form VO6 octahedra that share corners with two equivalent V(2)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 are 45°. In the second V site, V(2) is bonded to one O(1), one O(12), one O(16), one O(17), one O(19), and one O(5) atom 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(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the third V site, V(3) is bonded to one O(13), one O(18), one O(20), one O(4), one O(8), and one O(9) atom to form VO6 octahedra that share corners with two equivalent 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 are 45°. In the fourth V site, V(4) is bonded to one O(11), one O(15), one O(18), one O(2), one O(20), and one O(6) atom to form VO6 octahedra that share corners with two equivalent 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 are 45°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(13), one O(16), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. In the second P site, P(2) is bonded to one O(14), one O(15), one O(2), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)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 27-51°. In the third P site, P(3) is bonded to one O(12), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and corners with two equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-51°. In the fourth P site, P(4) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)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 27-51°. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Mg(2), one Mg(3), one V(2), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Mg(1), one Mg(4), one V(4), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(3), one V(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mg(4), one V(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Mg(4), one V(2), and one P(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Mg(2), one Mg(3), one V(4), and one P(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mg(2), one V(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Mg(4), one V(3), and one P(3) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Mg(3), one V(1), and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Mg(3), one V(4), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(4), one V(2), and one P(3) atom. In the thirteenth O site, O(13) is bonded in a 3-coordinate geometry to one Mg(2), one V(3), and one P(1) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Mg(1), one V(1), and one P(2) atom. In the fifteenth O site, O(15) is bonded in a distorted T-shaped geometry to one Mg(1), one V(4), and one P(2) atom. In the sixteenth O site, O(16) is bonded in a distorted T-shaped geometry to one Mg(2), one V(2), and one P(1) atom. In the seventeenth O site, O(17) is bonded in a trigonal planar geometry to one Mg(3), one V(1), and one V(2) atom. In the eighteenth O site, O(18) is bonded in a trigonal planar geometry to one Mg(4), one V(3), and one V(4) atom. In the nineteenth O site, O(19) is bonded in a trigonal planar geometry to one Mg(1), one V(1), and one V(2) atom. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Mg(2), one V(3), and one V(4) atom. is represented by the CIF file [CIF]
data_MgVPO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.289
_cell_length_b   5.582
_cell_length_c   7.115
_cell_angle_alpha   107.025
_cell_angle_beta   106.969
_cell_angle_gamma   97.383
_symmetry_Int_Tables_number   1
_cell_volume   186.797
_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
  Mg  Mg0  1  0.752  0.621  0.246  1.0
  Mg  Mg1  1  0.250  0.382  0.738  1.0
  O  O2  1  0.366  0.347  0.122  1.0
  O  O3  1  0.255  0.269  0.428  1.0
  O  O4  1  0.635  0.657  0.862  1.0
  O  O5  1  0.746  0.734  0.556  1.0
  O  O6  1  0.826  0.328  0.639  1.0
  O  O7  1  0.132  0.729  0.872  1.0
  O  O8  1  0.176  0.675  0.346  1.0
  O  O9  1  0.869  0.273  0.112  1.0
  O  O10  1  0.404  0.086  0.742  1.0
  O  O11  1  0.598  0.917  0.243  1.0
  P  P12  1  0.173  0.383  0.252  1.0
  P  P13  1  0.828  0.619  0.732  1.0
  V  V14  1  0.501  0.001  0.492  1.0
  V  V15  1  0.501  0.002  0.992  1.0
[/CIF]
.