The material described by Li3Mn4(PO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Mn site, Mn(2) is bonded to one O(11), one O(3), one O(7), one O(9), and two equivalent O(10) atoms to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one Mn(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, 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 51-73°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.291
_cell_length_b   8.387
_cell_length_c   8.658
_cell_angle_alpha   92.442
_cell_angle_beta   106.798
_cell_angle_gamma   105.272
_symmetry_Int_Tables_number   1
_cell_volume   418.406
_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
  Li  Li0  1  0.752  0.715  0.295  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.248  0.285  0.705  1.0
  Mn  Mn3  1  0.367  0.943  0.622  1.0
  Mn  Mn4  1  0.869  0.626  0.943  1.0
  Mn  Mn5  1  0.131  0.374  0.057  1.0
  Mn  Mn6  1  0.633  0.057  0.378  1.0
  P  P7  1  0.249  0.710  0.286  1.0
  P  P8  1  0.873  0.852  0.654  1.0
  P  P9  1  0.359  0.653  0.853  1.0
  P  P10  1  0.641  0.347  0.147  1.0
  P  P11  1  0.127  0.148  0.346  1.0
  P  P12  1  0.751  0.290  0.714  1.0
  O  O13  1  0.098  0.992  0.659  1.0
  O  O14  1  0.678  0.948  0.597  1.0
  O  O15  1  0.024  0.738  0.170  1.0
  O  O16  1  0.475  0.826  0.266  1.0
  O  O17  1  0.391  0.835  0.818  1.0
  O  O18  1  0.234  0.735  0.462  1.0
  O  O19  1  0.895  0.822  0.833  1.0
  O  O20  1  0.822  0.702  0.536  1.0
  O  O21  1  0.261  0.528  0.257  1.0
  O  O22  1  0.182  0.604  0.958  1.0
  O  O23  1  0.593  0.652  0.978  1.0
  O  O24  1  0.269  0.526  0.705  1.0
  O  O25  1  0.731  0.474  0.295  1.0
  O  O26  1  0.407  0.348  0.022  1.0
  O  O27  1  0.818  0.396  0.042  1.0
  O  O28  1  0.739  0.472  0.743  1.0
  O  O29  1  0.178  0.298  0.464  1.0
  O  O30  1  0.105  0.178  0.167  1.0
  O  O31  1  0.766  0.265  0.538  1.0
  O  O32  1  0.609  0.165  0.182  1.0
  O  O33  1  0.525  0.174  0.734  1.0
  O  O34  1  0.976  0.262  0.830  1.0
  O  O35  1  0.322  0.052  0.403  1.0
  O  O36  1  0.902  0.008  0.341  1.0
[/CIF]
.
The material described by Li3Mn4(PO4)6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(8) atom. In the second Li site, Li(2) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(8) atoms to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. In the second Mn site, Mn(2) is bonded to one O(11), one O(3), one O(7), one O(9), and two equivalent O(10) atoms to form MnO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with three equivalent P(3)O4 tetrahedra, and  an edgeedge with one Mn(2)O6 octahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(4), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra, 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 51-73°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, and corners with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. In the third P site, P(3) is bonded to one O(10), one O(11), one O(12), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra, and corners with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Mn(1), and one P(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Mn(1) and one P(2) atom. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to one Li(1), one Mn(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Mn(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted bent 120 degrees geometry to one Mn(2) and one P(2) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one Mn(2) and one P(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to two equivalent Mn(2) and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(2), and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one P(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn4(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.291
_cell_length_b   8.387
_cell_length_c   8.658
_cell_angle_alpha   92.442
_cell_angle_beta   106.798
_cell_angle_gamma   105.272
_symmetry_Int_Tables_number   1
_cell_volume   418.406
_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
  Li  Li0  1  0.752  0.715  0.295  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.248  0.285  0.705  1.0
  Mn  Mn3  1  0.367  0.943  0.622  1.0
  Mn  Mn4  1  0.869  0.626  0.943  1.0
  Mn  Mn5  1  0.131  0.374  0.057  1.0
  Mn  Mn6  1  0.633  0.057  0.378  1.0
  P  P7  1  0.249  0.710  0.286  1.0
  P  P8  1  0.873  0.852  0.654  1.0
  P  P9  1  0.359  0.653  0.853  1.0
  P  P10  1  0.641  0.347  0.147  1.0
  P  P11  1  0.127  0.148  0.346  1.0
  P  P12  1  0.751  0.290  0.714  1.0
  O  O13  1  0.098  0.992  0.659  1.0
  O  O14  1  0.678  0.948  0.597  1.0
  O  O15  1  0.024  0.738  0.170  1.0
  O  O16  1  0.475  0.826  0.266  1.0
  O  O17  1  0.391  0.835  0.818  1.0
  O  O18  1  0.234  0.735  0.462  1.0
  O  O19  1  0.895  0.822  0.833  1.0
  O  O20  1  0.822  0.702  0.536  1.0
  O  O21  1  0.261  0.528  0.257  1.0
  O  O22  1  0.182  0.604  0.958  1.0
  O  O23  1  0.593  0.652  0.978  1.0
  O  O24  1  0.269  0.526  0.705  1.0
  O  O25  1  0.731  0.474  0.295  1.0
  O  O26  1  0.407  0.348  0.022  1.0
  O  O27  1  0.818  0.396  0.042  1.0
  O  O28  1  0.739  0.472  0.743  1.0
  O  O29  1  0.178  0.298  0.464  1.0
  O  O30  1  0.105  0.178  0.167  1.0
  O  O31  1  0.766  0.265  0.538  1.0
  O  O32  1  0.609  0.165  0.182  1.0
  O  O33  1  0.525  0.174  0.734  1.0
  O  O34  1  0.976  0.262  0.830  1.0
  O  O35  1  0.322  0.052  0.403  1.0
  O  O36  1  0.902  0.008  0.341  1.0
[/CIF]
.