The compound described by MnPH2O5 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. 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(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Mn(1), one Mn(2), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) 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 P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one P(1), and one H(2) atom. is represented by the CIF card [CIF]
data_MnPH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.179
_cell_length_c   7.528
_cell_angle_alpha   104.114
_cell_angle_beta   104.186
_cell_angle_gamma   96.630
_symmetry_Int_Tables_number   1
_cell_volume   186.439
_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
  H  H0  1  0.064  0.118  0.705  1.0
  H  H1  1  0.882  0.936  0.795  1.0
  H  H2  1  0.936  0.882  0.295  1.0
  H  H3  1  0.118  0.064  0.205  1.0
  Mn  Mn4  1  0.500  1.000  0.500  1.0
  Mn  Mn5  1  1.000  0.500  1.000  1.0
  O  O6  1  0.102  0.898  0.250  1.0
  O  O7  1  0.898  0.102  0.750  1.0
  O  O8  1  0.273  0.652  0.901  1.0
  O  O9  1  0.346  0.727  0.599  1.0
  O  O10  1  0.727  0.348  0.099  1.0
  O  O11  1  0.654  0.273  0.401  1.0
  O  O12  1  0.343  0.261  0.657  1.0
  O  O13  1  0.738  0.658  0.843  1.0
  O  O14  1  0.657  0.739  0.343  1.0
  O  O15  1  0.262  0.342  0.157  1.0
  P  P16  1  0.426  0.574  0.750  1.0
  P  P17  1  0.574  0.426  0.250  1.0
[/CIF]
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The compound described by MnPH2O5 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-48°. 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(4) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Mn(1), one Mn(2), one H(1), and one H(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(1) 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 P(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(2), one P(1), and one H(2) atom. is represented by the CIF card [CIF]
data_MnPH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.179
_cell_length_c   7.528
_cell_angle_alpha   104.114
_cell_angle_beta   104.186
_cell_angle_gamma   96.630
_symmetry_Int_Tables_number   1
_cell_volume   186.439
_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
  H  H0  1  0.064  0.118  0.705  1.0
  H  H1  1  0.882  0.936  0.795  1.0
  H  H2  1  0.936  0.882  0.295  1.0
  H  H3  1  0.118  0.064  0.205  1.0
  Mn  Mn4  1  0.500  1.000  0.500  1.0
  Mn  Mn5  1  1.000  0.500  1.000  1.0
  O  O6  1  0.102  0.898  0.250  1.0
  O  O7  1  0.898  0.102  0.750  1.0
  O  O8  1  0.273  0.652  0.901  1.0
  O  O9  1  0.346  0.727  0.599  1.0
  O  O10  1  0.727  0.348  0.099  1.0
  O  O11  1  0.654  0.273  0.401  1.0
  O  O12  1  0.343  0.261  0.657  1.0
  O  O13  1  0.738  0.658  0.843  1.0
  O  O14  1  0.657  0.739  0.343  1.0
  O  O15  1  0.262  0.342  0.157  1.0
  P  P16  1  0.426  0.574  0.750  1.0
  P  P17  1  0.574  0.426  0.250  1.0
[/CIF]
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