The material structure described by LiMnP4(H2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(7) atoms. 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 P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(2) and one O(6) atom. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one P(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one H(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one P(1), and one H(2) atom. is represented by the CIF file [CIF]
data_LiMnP4(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.233
_cell_length_b   7.135
_cell_length_c   8.028
_cell_angle_alpha   91.787
_cell_angle_beta   100.268
_cell_angle_gamma   110.192
_symmetry_Int_Tables_number   1
_cell_volume   275.410
_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
  H  H0  1  0.103  0.212  0.442  1.0
  H  H1  1  0.897  0.788  0.558  1.0
  H  H2  1  0.330  0.029  0.370  1.0
  H  H3  1  0.670  0.970  0.630  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.561  0.746  0.143  1.0
  O  O7  1  0.439  0.254  0.857  1.0
  O  O8  1  0.657  0.841  0.468  1.0
  O  O9  1  0.343  0.159  0.532  1.0
  O  O10  1  0.091  0.303  0.084  1.0
  O  O11  1  0.909  0.697  0.916  1.0
  O  O12  1  0.291  0.587  0.819  1.0
  O  O13  1  0.710  0.413  0.181  1.0
  O  O14  1  0.215  0.576  0.328  1.0
  O  O15  1  0.785  0.424  0.672  1.0
  O  O16  1  0.932  0.229  0.369  1.0
  O  O17  1  0.068  0.771  0.631  1.0
  O  O18  1  0.304  0.938  0.262  1.0
  O  O19  1  0.696  0.062  0.738  1.0
  P  P20  1  0.451  0.780  0.301  1.0
  P  P21  1  0.549  0.220  0.699  1.0
  P  P22  1  0.981  0.374  0.228  1.0
  P  P23  1  0.019  0.626  0.772  1.0
[/CIF]
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The material structure described by LiMnP4(H2O7)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(3) and two equivalent O(7) atoms. 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 P(1)O4 tetrahedra and corners with four equivalent P(2)O4 tetrahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second P site, P(2) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-57°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a linear geometry to one O(2) and one O(6) atom. In the second H site, H(2) is bonded in a linear geometry to one O(2) and one O(7) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one P(1), one H(1), and one H(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mn(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one H(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Li(1), one P(1), and one H(2) atom. is represented by the CIF file [CIF]
data_LiMnP4(H2O7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.233
_cell_length_b   7.135
_cell_length_c   8.028
_cell_angle_alpha   91.787
_cell_angle_beta   100.268
_cell_angle_gamma   110.192
_symmetry_Int_Tables_number   1
_cell_volume   275.410
_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
  H  H0  1  0.103  0.212  0.442  1.0
  H  H1  1  0.897  0.788  0.558  1.0
  H  H2  1  0.330  0.029  0.370  1.0
  H  H3  1  0.670  0.970  0.630  1.0
  Li  Li4  1  0.000  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.561  0.746  0.143  1.0
  O  O7  1  0.439  0.254  0.857  1.0
  O  O8  1  0.657  0.841  0.468  1.0
  O  O9  1  0.343  0.159  0.532  1.0
  O  O10  1  0.091  0.303  0.084  1.0
  O  O11  1  0.909  0.697  0.916  1.0
  O  O12  1  0.291  0.587  0.819  1.0
  O  O13  1  0.710  0.413  0.181  1.0
  O  O14  1  0.215  0.576  0.328  1.0
  O  O15  1  0.785  0.424  0.672  1.0
  O  O16  1  0.932  0.229  0.369  1.0
  O  O17  1  0.068  0.771  0.631  1.0
  O  O18  1  0.304  0.938  0.262  1.0
  O  O19  1  0.696  0.062  0.738  1.0
  P  P20  1  0.451  0.780  0.301  1.0
  P  P21  1  0.549  0.220  0.699  1.0
  P  P22  1  0.981  0.374  0.228  1.0
  P  P23  1  0.019  0.626  0.772  1.0
[/CIF]
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