The compound described by Mn2P2O7 crystallizes in the monoclinic C2 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 distorted MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Mn(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Mn2P2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.607
_cell_length_b   5.496
_cell_length_c   5.496
_cell_angle_alpha   104.677
_cell_angle_beta   97.741
_cell_angle_gamma   97.737
_symmetry_Int_Tables_number   1
_cell_volume   131.296
_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
  Mn  Mn0  1  0.500  0.310  0.690  1.0
  Mn  Mn1  1  0.500  0.689  0.311  1.0
  P  P2  1  0.907  0.213  0.217  1.0
  P  P3  1  0.093  0.783  0.787  1.0
  O  O4  1  1.000  0.992  0.008  1.0
  O  O5  1  0.725  0.078  0.375  1.0
  O  O6  1  0.275  0.625  0.922  1.0
  O  O7  1  0.725  0.367  0.077  1.0
  O  O8  1  0.275  0.923  0.633  1.0
  O  O9  1  0.206  0.372  0.373  1.0
  O  O10  1  0.794  0.627  0.628  1.0
[/CIF]
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The compound described by Mn2P2O7 crystallizes in the monoclinic C2 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 distorted MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Mn(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted MnO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra and edges with three equivalent Mn(1)O6 octahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent P(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(1), one Mn(2), and one P(1) atom. is represented by the CIF card [CIF]
data_Mn2P2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.607
_cell_length_b   5.496
_cell_length_c   5.496
_cell_angle_alpha   104.677
_cell_angle_beta   97.741
_cell_angle_gamma   97.737
_symmetry_Int_Tables_number   1
_cell_volume   131.296
_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
  Mn  Mn0  1  0.500  0.310  0.690  1.0
  Mn  Mn1  1  0.500  0.689  0.311  1.0
  P  P2  1  0.907  0.213  0.217  1.0
  P  P3  1  0.093  0.783  0.787  1.0
  O  O4  1  1.000  0.992  0.008  1.0
  O  O5  1  0.725  0.078  0.375  1.0
  O  O6  1  0.275  0.625  0.922  1.0
  O  O7  1  0.725  0.367  0.077  1.0
  O  O8  1  0.275  0.923  0.633  1.0
  O  O9  1  0.206  0.372  0.373  1.0
  O  O10  1  0.794  0.627  0.628  1.0
[/CIF]
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