The material described by VMnP2(HO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)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 45°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Mn(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 45°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), 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(2)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), 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, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(4) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Mn(2), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Mn(1), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one P(2), and one H(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnVP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   5.256
_cell_length_c   7.245
_cell_angle_alpha   105.778
_cell_angle_beta   108.460
_cell_angle_gamma   100.546
_symmetry_Int_Tables_number   1
_cell_volume   172.009
_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
  H  H0  1  0.345  0.995  0.317  1.0
  H  H1  1  0.655  0.005  0.683  1.0
  Mn  Mn2  1  1.000  0.000  1.000  1.0
  O  O3  1  0.866  0.043  0.730  1.0
  O  O4  1  0.134  0.957  0.270  1.0
  O  O5  1  0.694  0.146  0.364  1.0
  O  O6  1  0.307  0.854  0.636  1.0
  O  O7  1  0.255  0.365  0.636  1.0
  O  O8  1  0.745  0.635  0.364  1.0
  O  O9  1  0.368  0.238  0.063  1.0
  O  O10  1  0.632  0.762  0.937  1.0
  O  O11  1  0.892  0.315  0.120  1.0
  O  O12  1  0.108  0.685  0.880  1.0
  P  P13  1  0.676  0.329  0.226  1.0
  P  P14  1  0.324  0.671  0.774  1.0
  V  V15  1  0.000  1.000  0.500  1.0
[/CIF]
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The material described by VMnP2(HO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form VO6 octahedra that share corners with two equivalent Mn(2)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 45°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent Mn(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 45°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(8) atoms to form MnO6 octahedra that share corners with two equivalent V(2)O6 octahedra and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent V(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(6), 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(2)O6 octahedra, and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. In the second P site, P(2) is bonded to one O(10), one O(4), one O(5), 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, and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-51°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) and one O(3) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(2) and one O(4) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one V(1), one Mn(2), and one H(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one V(2), one Mn(1), and one H(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one V(1), one P(1), and one H(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one V(2), one P(2), and one H(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Mn(1) and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnVP2(HO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.179
_cell_length_b   5.256
_cell_length_c   7.245
_cell_angle_alpha   105.778
_cell_angle_beta   108.460
_cell_angle_gamma   100.546
_symmetry_Int_Tables_number   1
_cell_volume   172.009
_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
  H  H0  1  0.345  0.995  0.317  1.0
  H  H1  1  0.655  0.005  0.683  1.0
  Mn  Mn2  1  1.000  0.000  1.000  1.0
  O  O3  1  0.866  0.043  0.730  1.0
  O  O4  1  0.134  0.957  0.270  1.0
  O  O5  1  0.694  0.146  0.364  1.0
  O  O6  1  0.307  0.854  0.636  1.0
  O  O7  1  0.255  0.365  0.636  1.0
  O  O8  1  0.745  0.635  0.364  1.0
  O  O9  1  0.368  0.238  0.063  1.0
  O  O10  1  0.632  0.762  0.937  1.0
  O  O11  1  0.892  0.315  0.120  1.0
  O  O12  1  0.108  0.685  0.880  1.0
  P  P13  1  0.676  0.329  0.226  1.0
  P  P14  1  0.324  0.671  0.774  1.0
  V  V15  1  0.000  1.000  0.500  1.0
[/CIF]
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