The structure described by MnPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to two equivalent P(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. P(1) is bonded in a 1-coordinate geometry to one Mn(2), one H(1), one O(2), and one O(5) atom. H(1) is bonded in a 3-coordinate geometry to one Mn(1), one P(1), and one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one H(1), one O(3), and one O(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one P(1), and one O(2) atom. In the third O site, O(3) is bonded in a water-like geometry to one Mn(2) and one O(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one O(1), and one O(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Mn(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.097
_cell_length_b   5.190
_cell_length_c   7.192
_cell_angle_alpha   109.534
_cell_angle_beta   106.235
_cell_angle_gamma   97.733
_symmetry_Int_Tables_number   1
_cell_volume   166.622
_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
  Mn  Mn0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.092  0.418  0.231  1.0
  P  P3  1  0.908  0.582  0.769  1.0
  H  H4  1  0.313  0.629  0.337  1.0
  H  H5  1  0.687  0.371  0.663  1.0
  O  O6  1  0.411  0.224  0.727  1.0
  O  O7  1  0.889  0.414  0.391  1.0
  O  O8  1  0.045  0.005  0.657  1.0
  O  O9  1  0.569  0.706  0.066  1.0
  O  O10  1  0.982  0.548  0.125  1.0
  O  O11  1  0.018  0.452  0.875  1.0
  O  O12  1  0.431  0.294  0.934  1.0
  O  O13  1  0.955  0.995  0.343  1.0
  O  O14  1  0.111  0.586  0.609  1.0
  O  O15  1  0.589  0.776  0.273  1.0
[/CIF]
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The structure described by MnPHO5 crystallizes in the triclinic P-1 space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 8-coordinate geometry to two equivalent P(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. P(1) is bonded in a 1-coordinate geometry to one Mn(2), one H(1), one O(2), and one O(5) atom. H(1) is bonded in a 3-coordinate geometry to one Mn(1), one P(1), and one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one H(1), one O(3), and one O(4) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Mn(1), one P(1), and one O(2) atom. In the third O site, O(3) is bonded in a water-like geometry to one Mn(2) and one O(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2), one O(1), and one O(4) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Mn(2) and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.097
_cell_length_b   5.190
_cell_length_c   7.192
_cell_angle_alpha   109.534
_cell_angle_beta   106.235
_cell_angle_gamma   97.733
_symmetry_Int_Tables_number   1
_cell_volume   166.622
_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
  Mn  Mn0  1  0.500  0.500  0.500  1.0
  Mn  Mn1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.092  0.418  0.231  1.0
  P  P3  1  0.908  0.582  0.769  1.0
  H  H4  1  0.313  0.629  0.337  1.0
  H  H5  1  0.687  0.371  0.663  1.0
  O  O6  1  0.411  0.224  0.727  1.0
  O  O7  1  0.889  0.414  0.391  1.0
  O  O8  1  0.045  0.005  0.657  1.0
  O  O9  1  0.569  0.706  0.066  1.0
  O  O10  1  0.982  0.548  0.125  1.0
  O  O11  1  0.018  0.452  0.875  1.0
  O  O12  1  0.431  0.294  0.934  1.0
  O  O13  1  0.955  0.995  0.343  1.0
  O  O14  1  0.111  0.586  0.609  1.0
  O  O15  1  0.589  0.776  0.273  1.0
[/CIF]
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