The material structure described by Mn2PO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Mn(1) and two equivalent Mn(2) atoms to form distorted corner-sharing OMn4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Mn2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.332
_cell_length_b   7.602
_cell_length_c   7.788
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.903
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.250  0.145  0.680  1.0
  Mn  Mn3  1  0.750  0.355  0.180  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  Mn  Mn6  1  0.250  0.645  0.820  1.0
  Mn  Mn7  1  0.750  0.855  0.320  1.0
  P  P8  1  0.750  0.134  0.664  1.0
  P  P9  1  0.250  0.366  0.164  1.0
  P  P10  1  0.750  0.634  0.836  1.0
  P  P11  1  0.250  0.866  0.336  1.0
  O  O12  1  0.250  0.021  0.455  1.0
  O  O13  1  0.750  0.094  0.110  1.0
  O  O14  1  0.948  0.130  0.782  1.0
  O  O15  1  0.552  0.130  0.782  1.0
  O  O16  1  0.250  0.191  0.067  1.0
  O  O17  1  0.750  0.309  0.567  1.0
  O  O18  1  0.052  0.370  0.282  1.0
  O  O19  1  0.448  0.370  0.282  1.0
  O  O20  1  0.250  0.406  0.610  1.0
  O  O21  1  0.750  0.479  0.955  1.0
  O  O22  1  0.250  0.521  0.045  1.0
  O  O23  1  0.750  0.594  0.390  1.0
  O  O24  1  0.552  0.630  0.718  1.0
  O  O25  1  0.948  0.630  0.718  1.0
  O  O26  1  0.250  0.691  0.433  1.0
  O  O27  1  0.750  0.809  0.933  1.0
  O  O28  1  0.052  0.870  0.218  1.0
  O  O29  1  0.448  0.870  0.218  1.0
  O  O30  1  0.250  0.906  0.890  1.0
  O  O31  1  0.750  0.979  0.545  1.0
[/CIF]
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The material structure described by Mn2PO5 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with four equivalent P(1)O4 tetrahedra and edges with two equivalent Mn(1)O6 octahedra. In the second Mn site, Mn(2) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. P(1) is bonded to one O(1), one O(4), and two equivalent O(3) atoms to form PO4 tetrahedra that share corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the second O site, O(2) is bonded to two equivalent Mn(1) and two equivalent Mn(2) atoms to form distorted corner-sharing OMn4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Mn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Mn2PO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.332
_cell_length_b   7.602
_cell_length_c   7.788
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.903
_cell_formula_units_Z   4
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
  Mn  Mn0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.250  0.145  0.680  1.0
  Mn  Mn3  1  0.750  0.355  0.180  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  Mn  Mn6  1  0.250  0.645  0.820  1.0
  Mn  Mn7  1  0.750  0.855  0.320  1.0
  P  P8  1  0.750  0.134  0.664  1.0
  P  P9  1  0.250  0.366  0.164  1.0
  P  P10  1  0.750  0.634  0.836  1.0
  P  P11  1  0.250  0.866  0.336  1.0
  O  O12  1  0.250  0.021  0.455  1.0
  O  O13  1  0.750  0.094  0.110  1.0
  O  O14  1  0.948  0.130  0.782  1.0
  O  O15  1  0.552  0.130  0.782  1.0
  O  O16  1  0.250  0.191  0.067  1.0
  O  O17  1  0.750  0.309  0.567  1.0
  O  O18  1  0.052  0.370  0.282  1.0
  O  O19  1  0.448  0.370  0.282  1.0
  O  O20  1  0.250  0.406  0.610  1.0
  O  O21  1  0.750  0.479  0.955  1.0
  O  O22  1  0.250  0.521  0.045  1.0
  O  O23  1  0.750  0.594  0.390  1.0
  O  O24  1  0.552  0.630  0.718  1.0
  O  O25  1  0.948  0.630  0.718  1.0
  O  O26  1  0.250  0.691  0.433  1.0
  O  O27  1  0.750  0.809  0.933  1.0
  O  O28  1  0.052  0.870  0.218  1.0
  O  O29  1  0.448  0.870  0.218  1.0
  O  O30  1  0.250  0.906  0.890  1.0
  O  O31  1  0.750  0.979  0.545  1.0
[/CIF]
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