The material described by LiMnP2HO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(3), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(4), one O(7), and two equivalent O(13) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(7), and one O(8) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(7), and two equivalent O(11) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second P site, P(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(8) atom. In the second H site, H(2) is bonded in a linear geometry to one O(11) and one O(12) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(2), and one P(2) atom to form distorted edge-sharing OLi2MnP trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one P(2), and one H(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Mn(2), one P(3), and one H(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one P(4), and one H(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(4) atom. is represented by the CIF card [CIF]
data_LiMnP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.452
_cell_length_b   8.730
_cell_length_c   9.942
_cell_angle_alpha   91.523
_cell_angle_beta   107.861
_cell_angle_gamma   102.105
_symmetry_Int_Tables_number   1
_cell_volume   518.712
_cell_formula_units_Z   4
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
  Li  Li0  1  0.275  0.520  0.875  1.0
  Li  Li1  1  0.725  0.480  0.125  1.0
  Li  Li2  1  0.314  0.007  0.384  1.0
  Li  Li3  1  0.686  0.993  0.616  1.0
  Mn  Mn4  1  0.207  0.923  0.809  1.0
  Mn  Mn5  1  0.359  0.469  0.285  1.0
  Mn  Mn6  1  0.793  0.077  0.191  1.0
  Mn  Mn7  1  0.641  0.531  0.715  1.0
  P  P8  1  0.195  0.747  0.134  1.0
  P  P9  1  0.805  0.253  0.866  1.0
  P  P10  1  0.240  0.212  0.062  1.0
  P  P11  1  0.254  0.723  0.565  1.0
  P  P12  1  0.760  0.788  0.938  1.0
  P  P13  1  0.746  0.277  0.435  1.0
  P  P14  1  0.183  0.243  0.627  1.0
  P  P15  1  0.817  0.757  0.373  1.0
  H  H16  1  0.566  0.206  0.988  1.0
  H  H17  1  0.591  0.720  0.504  1.0
  H  H18  1  0.434  0.794  0.012  1.0
  H  H19  1  0.409  0.280  0.496  1.0
  O  O20  1  0.275  0.727  0.998  1.0
  O  O21  1  0.635  0.616  0.929  1.0
  O  O22  1  0.894  0.417  0.827  1.0
  O  O23  1  0.634  0.137  0.753  1.0
  O  O24  1  0.106  0.583  0.173  1.0
  O  O25  1  0.643  0.632  0.262  1.0
  O  O26  1  0.365  0.384  0.071  1.0
  O  O27  1  0.725  0.273  0.002  1.0
  O  O28  1  0.014  0.174  0.929  1.0
  O  O29  1  0.827  0.815  0.803  1.0
  O  O30  1  0.366  0.096  0.017  1.0
  O  O31  1  0.016  0.668  0.439  1.0
  O  O32  1  0.788  0.297  0.291  1.0
  O  O33  1  0.393  0.608  0.534  1.0
  O  O34  1  0.634  0.904  0.983  1.0
  O  O35  1  0.173  0.185  0.197  1.0
  O  O36  1  0.986  0.826  0.071  1.0
  O  O37  1  0.607  0.392  0.466  1.0
  O  O38  1  0.212  0.703  0.709  1.0
  O  O39  1  0.984  0.332  0.561  1.0
  O  O40  1  0.265  0.206  0.499  1.0
  O  O41  1  0.644  0.108  0.447  1.0
  O  O42  1  0.366  0.863  0.247  1.0
  O  O43  1  0.910  0.909  0.320  1.0
  O  O44  1  0.357  0.368  0.738  1.0
  O  O45  1  0.090  0.091  0.680  1.0
  O  O46  1  0.356  0.892  0.553  1.0
  O  O47  1  0.735  0.794  0.501  1.0
[/CIF]
.
The material described by LiMnP2HO7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(10), one O(3), one O(5), and two equivalent O(2) atoms to form LiO6 octahedra that share  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Li(1)O6 octahedra. In the second Li site, Li(2) is bonded to one O(12), one O(14), one O(4), one O(7), and two equivalent O(13) atoms to form distorted LiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one Li(2)O6 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 4-coordinate geometry to one O(10), one O(14), one O(7), and one O(8) atom. In the second Mn site, Mn(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(7), and two equivalent O(11) atoms. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-58°. In the second P site, P(2) is bonded to one O(2), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(13), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fourth P site, P(4) is bonded to one O(12), one O(14), one O(5), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-61°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one O(1) and one O(8) atom. In the second H site, H(2) is bonded in a linear geometry to one O(11) and one O(12) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(2), and one P(2) atom to form distorted edge-sharing OLi2MnP trigonal pyramids. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(2), and one P(4) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), one Mn(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Mn(1), one P(2), and one H(1) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one P(3) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to two equivalent Mn(2), one P(3), and one H(2) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(2), one P(4), and one H(2) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one P(3) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), and one P(4) atom. is represented by the CIF card [CIF]
data_LiMnP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.452
_cell_length_b   8.730
_cell_length_c   9.942
_cell_angle_alpha   91.523
_cell_angle_beta   107.861
_cell_angle_gamma   102.105
_symmetry_Int_Tables_number   1
_cell_volume   518.712
_cell_formula_units_Z   4
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
  Li  Li0  1  0.275  0.520  0.875  1.0
  Li  Li1  1  0.725  0.480  0.125  1.0
  Li  Li2  1  0.314  0.007  0.384  1.0
  Li  Li3  1  0.686  0.993  0.616  1.0
  Mn  Mn4  1  0.207  0.923  0.809  1.0
  Mn  Mn5  1  0.359  0.469  0.285  1.0
  Mn  Mn6  1  0.793  0.077  0.191  1.0
  Mn  Mn7  1  0.641  0.531  0.715  1.0
  P  P8  1  0.195  0.747  0.134  1.0
  P  P9  1  0.805  0.253  0.866  1.0
  P  P10  1  0.240  0.212  0.062  1.0
  P  P11  1  0.254  0.723  0.565  1.0
  P  P12  1  0.760  0.788  0.938  1.0
  P  P13  1  0.746  0.277  0.435  1.0
  P  P14  1  0.183  0.243  0.627  1.0
  P  P15  1  0.817  0.757  0.373  1.0
  H  H16  1  0.566  0.206  0.988  1.0
  H  H17  1  0.591  0.720  0.504  1.0
  H  H18  1  0.434  0.794  0.012  1.0
  H  H19  1  0.409  0.280  0.496  1.0
  O  O20  1  0.275  0.727  0.998  1.0
  O  O21  1  0.635  0.616  0.929  1.0
  O  O22  1  0.894  0.417  0.827  1.0
  O  O23  1  0.634  0.137  0.753  1.0
  O  O24  1  0.106  0.583  0.173  1.0
  O  O25  1  0.643  0.632  0.262  1.0
  O  O26  1  0.365  0.384  0.071  1.0
  O  O27  1  0.725  0.273  0.002  1.0
  O  O28  1  0.014  0.174  0.929  1.0
  O  O29  1  0.827  0.815  0.803  1.0
  O  O30  1  0.366  0.096  0.017  1.0
  O  O31  1  0.016  0.668  0.439  1.0
  O  O32  1  0.788  0.297  0.291  1.0
  O  O33  1  0.393  0.608  0.534  1.0
  O  O34  1  0.634  0.904  0.983  1.0
  O  O35  1  0.173  0.185  0.197  1.0
  O  O36  1  0.986  0.826  0.071  1.0
  O  O37  1  0.607  0.392  0.466  1.0
  O  O38  1  0.212  0.703  0.709  1.0
  O  O39  1  0.984  0.332  0.561  1.0
  O  O40  1  0.265  0.206  0.499  1.0
  O  O41  1  0.644  0.108  0.447  1.0
  O  O42  1  0.366  0.863  0.247  1.0
  O  O43  1  0.910  0.909  0.320  1.0
  O  O44  1  0.357  0.368  0.738  1.0
  O  O45  1  0.090  0.091  0.680  1.0
  O  O46  1  0.356  0.892  0.553  1.0
  O  O47  1  0.735  0.794  0.501  1.0
[/CIF]
.