The structure described by Li2MnPHO5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(2), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(3), one O(4), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 7-coordinate geometry to one H(2), one O(10), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(7) 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 33-56°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(8) 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 33-56°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(4) and one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mn(2), and one P(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(4), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), one Mn(1), one Mn(2), and one H(1) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Li(1), one Li(4), one Mn(1), one Mn(2), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.595
_cell_length_c   7.731
_cell_angle_alpha   108.708
_cell_angle_beta   108.762
_cell_angle_gamma   93.909
_symmetry_Int_Tables_number   1
_cell_volume   207.632
_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
  Li  Li0  1  0.209  0.576  0.211  1.0
  Li  Li1  1  0.791  0.425  0.789  1.0
  Li  Li2  1  0.483  0.125  0.832  1.0
  Li  Li3  1  0.518  0.875  0.168  1.0
  Mn  Mn4  1  1.000  1.000  0.501  1.0
  Mn  Mn5  1  0.000  0.000  1.000  1.0
  P  P6  1  0.665  0.377  0.228  1.0
  P  P7  1  0.335  0.623  0.772  1.0
  H  H8  1  0.670  0.916  0.635  1.0
  H  H9  1  0.329  0.084  0.365  1.0
  O  O10  1  0.862  0.357  0.117  1.0
  O  O11  1  0.138  0.644  0.883  1.0
  O  O12  1  0.382  0.247  0.070  1.0
  O  O13  1  0.618  0.753  0.930  1.0
  O  O14  1  0.270  0.773  0.631  1.0
  O  O15  1  0.730  0.227  0.369  1.0
  O  O16  1  0.655  0.663  0.329  1.0
  O  O17  1  0.345  0.336  0.671  1.0
  O  O18  1  0.815  0.061  0.724  1.0
  O  O19  1  0.184  0.939  0.277  1.0
[/CIF]
.
The structure described by Li2MnPHO5 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(2), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), one O(8), and one O(9) atom. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one H(1), one O(1), one O(3), one O(4), one O(5), one O(8), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 7-coordinate geometry to one H(2), one O(10), one O(2), one O(3), one O(4), one O(6), and one O(7) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(5), one O(6), one O(7), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second Mn site, Mn(2) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(6), and one O(7) 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 33-56°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(5), and one O(8) 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 33-56°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one Li(3) and one O(9) atom. In the second H site, H(2) is bonded in a single-bond geometry to one Li(4) and one O(10) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(2), and one P(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mn(2), and one P(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(2), one Li(3), one Li(4), one Mn(2), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(3), one Mn(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(4), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mn(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a 1-coordinate geometry to one Li(2), one Li(3), one Mn(1), one Mn(2), and one H(1) atom. In the tenth O site, O(10) is bonded in a 1-coordinate geometry to one Li(1), one Li(4), one Mn(1), one Mn(2), and one H(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.452
_cell_length_b   5.595
_cell_length_c   7.731
_cell_angle_alpha   108.708
_cell_angle_beta   108.762
_cell_angle_gamma   93.909
_symmetry_Int_Tables_number   1
_cell_volume   207.632
_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
  Li  Li0  1  0.209  0.576  0.211  1.0
  Li  Li1  1  0.791  0.425  0.789  1.0
  Li  Li2  1  0.483  0.125  0.832  1.0
  Li  Li3  1  0.518  0.875  0.168  1.0
  Mn  Mn4  1  1.000  1.000  0.501  1.0
  Mn  Mn5  1  0.000  0.000  1.000  1.0
  P  P6  1  0.665  0.377  0.228  1.0
  P  P7  1  0.335  0.623  0.772  1.0
  H  H8  1  0.670  0.916  0.635  1.0
  H  H9  1  0.329  0.084  0.365  1.0
  O  O10  1  0.862  0.357  0.117  1.0
  O  O11  1  0.138  0.644  0.883  1.0
  O  O12  1  0.382  0.247  0.070  1.0
  O  O13  1  0.618  0.753  0.930  1.0
  O  O14  1  0.270  0.773  0.631  1.0
  O  O15  1  0.730  0.227  0.369  1.0
  O  O16  1  0.655  0.663  0.329  1.0
  O  O17  1  0.345  0.336  0.671  1.0
  O  O18  1  0.815  0.061  0.724  1.0
  O  O19  1  0.184  0.939  0.277  1.0
[/CIF]
.