The material structure described by MnAsH2O5 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(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Mn site, Mn(2) 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(1)O6 octahedra and corners with four equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. As(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AsO4 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 45-54°. 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 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 distorted bent 150 degrees geometry to one Mn(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one As(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one As(1), and one H(2) atom. is represented by the CIF card [CIF]
data_MnAsH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.354
_cell_length_b   5.364
_cell_length_c   7.621
_cell_angle_alpha   103.940
_cell_angle_beta   103.893
_cell_angle_gamma   97.682
_symmetry_Int_Tables_number   1
_cell_volume   201.905
_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
  As  As0  1  0.567  0.432  0.750  1.0
  As  As1  1  0.433  0.568  0.250  1.0
  H  H2  1  0.881  0.950  0.298  1.0
  H  H3  1  0.050  0.119  0.202  1.0
  H  H4  1  0.119  0.050  0.702  1.0
  H  H5  1  0.950  0.881  0.798  1.0
  Mn  Mn6  1  0.500  0.000  1.000  1.0
  Mn  Mn7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.109  0.891  0.750  1.0
  O  O9  1  0.891  0.109  0.250  1.0
  O  O10  1  0.337  0.719  0.078  1.0
  O  O11  1  0.284  0.664  0.424  1.0
  O  O12  1  0.663  0.281  0.922  1.0
  O  O13  1  0.716  0.336  0.576  1.0
  O  O14  1  0.770  0.667  0.344  1.0
  O  O15  1  0.331  0.232  0.154  1.0
  O  O16  1  0.230  0.333  0.656  1.0
  O  O17  1  0.669  0.768  0.846  1.0
[/CIF]
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The material structure described by MnAsH2O5 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(2), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Mn site, Mn(2) 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(1)O6 octahedra and corners with four equivalent As(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. As(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form AsO4 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 45-54°. 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 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 distorted bent 150 degrees geometry to one Mn(1) and one As(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Mn(2) and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(2), one As(1), and one H(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mn(1), one As(1), and one H(2) atom. is represented by the CIF card [CIF]
data_MnAsH2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.354
_cell_length_b   5.364
_cell_length_c   7.621
_cell_angle_alpha   103.940
_cell_angle_beta   103.893
_cell_angle_gamma   97.682
_symmetry_Int_Tables_number   1
_cell_volume   201.905
_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
  As  As0  1  0.567  0.432  0.750  1.0
  As  As1  1  0.433  0.568  0.250  1.0
  H  H2  1  0.881  0.950  0.298  1.0
  H  H3  1  0.050  0.119  0.202  1.0
  H  H4  1  0.119  0.050  0.702  1.0
  H  H5  1  0.950  0.881  0.798  1.0
  Mn  Mn6  1  0.500  0.000  1.000  1.0
  Mn  Mn7  1  1.000  0.500  0.500  1.0
  O  O8  1  0.109  0.891  0.750  1.0
  O  O9  1  0.891  0.109  0.250  1.0
  O  O10  1  0.337  0.719  0.078  1.0
  O  O11  1  0.284  0.664  0.424  1.0
  O  O12  1  0.663  0.281  0.922  1.0
  O  O13  1  0.716  0.336  0.576  1.0
  O  O14  1  0.770  0.667  0.344  1.0
  O  O15  1  0.331  0.232  0.154  1.0
  O  O16  1  0.230  0.333  0.656  1.0
  O  O17  1  0.669  0.768  0.846  1.0
[/CIF]
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