The crystal structure described by MgV4Sb2(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(20), one O(4), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third V site, V(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted hexagonal planar geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-51°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-52°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-51°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-44°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one Sb(1), and one P(1) 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(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(2), one Sb(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(1), one Sb(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(2), one Sb(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one V(2), one Sb(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(4), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(4) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one V(1), one Sb(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one V(3), one Sb(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(4) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one V(3), one Sb(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one V(4), one Sb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one V(3), one Sb(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one V(4), one Sb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. is represented by the CIF card [CIF]
data_MgV4Sb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.091
_cell_length_b   9.093
_cell_length_c   9.099
_cell_angle_alpha   57.502
_cell_angle_beta   57.520
_cell_angle_gamma   57.658
_symmetry_Int_Tables_number   1
_cell_volume   502.090
_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  0.250  0.250  0.250  1.0
  V  V1  1  0.134  0.134  0.134  1.0
  V  V2  1  0.366  0.366  0.366  1.0
  V  V3  1  0.650  0.649  0.646  1.0
  V  V4  1  0.850  0.851  0.854  1.0
  Sb  Sb5  1  0.001  0.998  0.997  1.0
  Sb  Sb6  1  0.502  0.499  0.504  1.0
  P  P7  1  0.034  0.750  0.466  1.0
  P  P8  1  0.465  0.035  0.750  1.0
  P  P9  1  0.750  0.466  0.034  1.0
  P  P10  1  0.251  0.548  0.953  1.0
  P  P11  1  0.547  0.953  0.250  1.0
  P  P12  1  0.952  0.249  0.547  1.0
  O  O13  1  0.119  0.288  0.503  1.0
  O  O14  1  0.291  0.503  0.120  1.0
  O  O15  1  0.048  0.903  0.265  1.0
  O  O16  1  0.505  0.122  0.285  1.0
  O  O17  1  0.982  0.833  0.602  1.0
  O  O18  1  0.234  0.597  0.453  1.0
  O  O19  1  0.263  0.049  0.902  1.0
  O  O20  1  0.451  0.238  0.598  1.0
  O  O21  1  0.210  0.381  0.998  1.0
  O  O22  1  0.597  0.453  0.234  1.0
  O  O23  1  0.086  0.737  0.929  1.0
  O  O24  1  0.378  0.996  0.215  1.0
  O  O25  1  0.598  0.983  0.837  1.0
  O  O26  1  0.903  0.267  0.046  1.0
  O  O27  1  0.418  0.571  0.765  1.0
  O  O28  1  0.834  0.601  0.984  1.0
  O  O29  1  0.573  0.766  0.418  1.0
  O  O30  1  0.734  0.927  0.083  1.0
  O  O31  1  0.763  0.414  0.572  1.0
  O  O32  1  0.997  0.210  0.379  1.0
  O  O33  1  0.517  0.902  0.664  1.0
  O  O34  1  0.929  0.081  0.735  1.0
  O  O35  1  0.667  0.517  0.897  1.0
  O  O36  1  0.900  0.665  0.516  1.0
[/CIF]
.
The crystal structure described by MgV4Sb2(PO4)6 crystallizes in the triclinic P1 space group. Mg(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(20), one O(4), and one O(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(12), one O(14), one O(20), one O(3), one O(7), and one O(9) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second V site, V(2) is bonded to one O(1), one O(10), one O(2), one O(4), one O(6), and one O(8) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the third V site, V(3) is bonded to one O(15), one O(17), one O(19), one O(21), one O(23), and one O(24) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the fourth V site, V(4) is bonded to one O(11), one O(13), one O(16), one O(18), one O(22), and one O(5) atom to form VO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb(1) is bonded in a distorted hexagonal planar geometry to one O(11), one O(14), one O(18), one O(22), one O(3), and one O(7) atom. In the second Sb site, Sb(2) is bonded in a distorted hexagonal planar geometry to one O(10), one O(15), one O(17), one O(19), one O(6), and one O(8) atom. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(24), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-51°. In the second P site, P(2) is bonded to one O(13), one O(21), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-52°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(16), and one O(23) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-51°. In the fourth P site, P(4) is bonded to one O(11), one O(15), one O(2), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-44°. In the fifth P site, P(5) is bonded to one O(12), one O(17), one O(18), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-42°. In the sixth P site, P(6) is bonded to one O(1), one O(19), one O(20), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, and  a cornercorner with one V(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-44°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(6) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mg(1), one V(2), and one P(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one Sb(1), and one P(1) 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(5) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(4) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one V(2), one Sb(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one V(1), one Sb(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one V(2), one Sb(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(4) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one V(2), one Sb(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one V(4), one Sb(1), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(5) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one V(4) and one P(2) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one V(1), one Sb(1), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one V(3), one Sb(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one V(4) and one P(3) atom. In the seventeenth O site, O(17) is bonded in a 3-coordinate geometry to one V(3), one Sb(2), and one P(5) atom. In the eighteenth O site, O(18) is bonded in a 3-coordinate geometry to one V(4), one Sb(1), and one P(5) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one V(3), one Sb(2), and one P(6) atom. In the twentieth O site, O(20) is bonded in a distorted T-shaped geometry to one Mg(1), one V(1), and one P(6) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one V(3) and one P(2) atom. In the twenty-second O site, O(22) is bonded in a 3-coordinate geometry to one V(4), one Sb(1), and one P(6) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one V(3) and one P(3) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one V(3) and one P(1) atom. is represented by the CIF card [CIF]
data_MgV4Sb2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.091
_cell_length_b   9.093
_cell_length_c   9.099
_cell_angle_alpha   57.502
_cell_angle_beta   57.520
_cell_angle_gamma   57.658
_symmetry_Int_Tables_number   1
_cell_volume   502.090
_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  0.250  0.250  0.250  1.0
  V  V1  1  0.134  0.134  0.134  1.0
  V  V2  1  0.366  0.366  0.366  1.0
  V  V3  1  0.650  0.649  0.646  1.0
  V  V4  1  0.850  0.851  0.854  1.0
  Sb  Sb5  1  0.001  0.998  0.997  1.0
  Sb  Sb6  1  0.502  0.499  0.504  1.0
  P  P7  1  0.034  0.750  0.466  1.0
  P  P8  1  0.465  0.035  0.750  1.0
  P  P9  1  0.750  0.466  0.034  1.0
  P  P10  1  0.251  0.548  0.953  1.0
  P  P11  1  0.547  0.953  0.250  1.0
  P  P12  1  0.952  0.249  0.547  1.0
  O  O13  1  0.119  0.288  0.503  1.0
  O  O14  1  0.291  0.503  0.120  1.0
  O  O15  1  0.048  0.903  0.265  1.0
  O  O16  1  0.505  0.122  0.285  1.0
  O  O17  1  0.982  0.833  0.602  1.0
  O  O18  1  0.234  0.597  0.453  1.0
  O  O19  1  0.263  0.049  0.902  1.0
  O  O20  1  0.451  0.238  0.598  1.0
  O  O21  1  0.210  0.381  0.998  1.0
  O  O22  1  0.597  0.453  0.234  1.0
  O  O23  1  0.086  0.737  0.929  1.0
  O  O24  1  0.378  0.996  0.215  1.0
  O  O25  1  0.598  0.983  0.837  1.0
  O  O26  1  0.903  0.267  0.046  1.0
  O  O27  1  0.418  0.571  0.765  1.0
  O  O28  1  0.834  0.601  0.984  1.0
  O  O29  1  0.573  0.766  0.418  1.0
  O  O30  1  0.734  0.927  0.083  1.0
  O  O31  1  0.763  0.414  0.572  1.0
  O  O32  1  0.997  0.210  0.379  1.0
  O  O33  1  0.517  0.902  0.664  1.0
  O  O34  1  0.929  0.081  0.735  1.0
  O  O35  1  0.667  0.517  0.897  1.0
  O  O36  1  0.900  0.665  0.516  1.0
[/CIF]
.