The crystal structure described by Li4Mn7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(10) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a distorted L-shaped geometry to one O(7) and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(13), one O(14), one O(2), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Mn site, Mn(2) is bonded to one O(11), one O(3), two equivalent O(10), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(2), one O(4), one O(6), and one O(9) atom. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-60°. In the second P site, P(2) is bonded to one O(3), one O(7), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the third P site, P(3) is bonded to one O(11), one O(8), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-56°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(12), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-60°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Mn(2), one Mn(4), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the sixth O site, O(6) is bonded to one Li(3), one Mn(3), one Mn(4), and one P(1) atom to form distorted OLiMn2P trigonal pyramids that share  a cornercorner with one O(8)Li3P trigonal pyramid and  an edgeedge with one O(5)LiMn2P tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded to one Li(2), two equivalent Li(3), and one P(3) atom to form distorted corner-sharing OLi3P trigonal pyramids. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(3), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Mn(1), one Mn(2), and one P(4) atom to form a mixture of corner and edge-sharing OLiMn2P tetrahedra. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(3), one Mn(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li4Mn7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.064
_cell_length_b   9.064
_cell_length_c   6.661
_cell_angle_alpha   80.448
_cell_angle_beta   80.448
_cell_angle_gamma   106.030
_symmetry_Int_Tables_number   1
_cell_volume   505.527
_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  0.991  0.991  0.490  1.0
  Li  Li1  1  0.631  0.631  0.577  1.0
  Li  Li2  1  0.549  0.317  0.497  1.0
  Li  Li3  1  0.317  0.549  0.497  1.0
  Mn  Mn4  1  0.358  0.002  0.193  1.0
  Mn  Mn5  1  0.002  0.358  0.193  1.0
  Mn  Mn6  1  0.997  0.997  0.998  1.0
  Mn  Mn7  1  0.665  0.334  0.005  1.0
  Mn  Mn8  1  0.334  0.665  0.005  1.0
  Mn  Mn9  1  0.997  0.638  0.814  1.0
  Mn  Mn10  1  0.638  0.997  0.814  1.0
  P  P11  1  0.281  0.907  0.704  1.0
  P  P12  1  0.907  0.281  0.704  1.0
  P  P13  1  0.670  0.670  0.086  1.0
  P  P14  1  0.325  0.325  0.915  1.0
  P  P15  1  0.711  0.077  0.305  1.0
  P  P16  1  0.077  0.711  0.305  1.0
  O  O17  1  0.649  0.955  0.513  1.0
  O  O18  1  0.955  0.649  0.513  1.0
  O  O19  1  0.951  0.375  0.876  1.0
  O  O20  1  0.375  0.951  0.876  1.0
  O  O21  1  0.798  0.798  0.135  1.0
  O  O22  1  0.746  0.576  0.940  1.0
  O  O23  1  0.576  0.746  0.940  1.0
  O  O24  1  0.896  0.102  0.758  1.0
  O  O25  1  0.102  0.896  0.758  1.0
  O  O26  1  0.274  0.730  0.710  1.0
  O  O27  1  0.730  0.274  0.710  1.0
  O  O28  1  0.557  0.557  0.288  1.0
  O  O29  1  0.436  0.436  0.707  1.0
  O  O30  1  0.702  0.248  0.307  1.0
  O  O31  1  0.248  0.702  0.307  1.0
  O  O32  1  0.894  0.103  0.239  1.0
  O  O33  1  0.103  0.894  0.239  1.0
  O  O34  1  0.195  0.195  0.874  1.0
  O  O35  1  0.616  0.027  0.138  1.0
  O  O36  1  0.027  0.616  0.138  1.0
  O  O37  1  0.250  0.424  0.049  1.0
  O  O38  1  0.424  0.250  0.049  1.0
  O  O39  1  0.028  0.361  0.497  1.0
  O  O40  1  0.361  0.028  0.497  1.0
[/CIF]
.
The crystal structure described by Li4Mn7(PO4)6 crystallizes in the monoclinic Cm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(10) and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a distorted L-shaped geometry to one O(7) and one O(8) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(6), one O(7), one O(8), and one O(9) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(10), one O(12), one O(13), one O(14), one O(2), and one O(9) atom to form distorted MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(4)O6 octahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. In the second Mn site, Mn(2) is bonded to one O(11), one O(3), two equivalent O(10), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 65-67°. In the third Mn site, Mn(3) is bonded in a 6-coordinate geometry to one O(12), one O(13), one O(2), one O(4), one O(6), and one O(9) atom. In the fourth Mn site, Mn(4) is bonded to one O(1), one O(12), one O(2), one O(4), one O(5), and one O(6) atom to form MnO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(14), one O(2), one O(5), and one O(6) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, and  an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-60°. In the second P site, P(2) is bonded to one O(3), one O(7), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra and corners with two equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-56°. In the third P site, P(3) is bonded to one O(11), one O(8), and two equivalent O(13) atoms to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra and corners with two equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 32-56°. In the fourth P site, P(4) is bonded to one O(1), one O(10), one O(12), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra, and  an edgeedge with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 36-60°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one Mn(4) and one P(4) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Mn(1), one Mn(3), one Mn(4), and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Mn(3), one Mn(4), and one P(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Mn(2), one Mn(4), and one P(1) atom to form a mixture of distorted corner and edge-sharing OLiMn2P tetrahedra. In the sixth O site, O(6) is bonded to one Li(3), one Mn(3), one Mn(4), and one P(1) atom to form distorted OLiMn2P trigonal pyramids that share  a cornercorner with one O(8)Li3P trigonal pyramid and  an edgeedge with one O(5)LiMn2P tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one P(2) atom. In the eighth O site, O(8) is bonded to one Li(2), two equivalent Li(3), and one P(3) atom to form distorted corner-sharing OLi3P trigonal pyramids. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(3), and one P(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Mn(1), one Mn(2), and one P(4) atom to form a mixture of corner and edge-sharing OLiMn2P tetrahedra. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Mn(2) and one P(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Mn(1), one Mn(3), one Mn(4), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Mn(1), one Mn(3), and one P(3) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 120 degrees geometry to one Mn(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Li4Mn7(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.064
_cell_length_b   9.064
_cell_length_c   6.661
_cell_angle_alpha   80.448
_cell_angle_beta   80.448
_cell_angle_gamma   106.030
_symmetry_Int_Tables_number   1
_cell_volume   505.527
_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  0.991  0.991  0.490  1.0
  Li  Li1  1  0.631  0.631  0.577  1.0
  Li  Li2  1  0.549  0.317  0.497  1.0
  Li  Li3  1  0.317  0.549  0.497  1.0
  Mn  Mn4  1  0.358  0.002  0.193  1.0
  Mn  Mn5  1  0.002  0.358  0.193  1.0
  Mn  Mn6  1  0.997  0.997  0.998  1.0
  Mn  Mn7  1  0.665  0.334  0.005  1.0
  Mn  Mn8  1  0.334  0.665  0.005  1.0
  Mn  Mn9  1  0.997  0.638  0.814  1.0
  Mn  Mn10  1  0.638  0.997  0.814  1.0
  P  P11  1  0.281  0.907  0.704  1.0
  P  P12  1  0.907  0.281  0.704  1.0
  P  P13  1  0.670  0.670  0.086  1.0
  P  P14  1  0.325  0.325  0.915  1.0
  P  P15  1  0.711  0.077  0.305  1.0
  P  P16  1  0.077  0.711  0.305  1.0
  O  O17  1  0.649  0.955  0.513  1.0
  O  O18  1  0.955  0.649  0.513  1.0
  O  O19  1  0.951  0.375  0.876  1.0
  O  O20  1  0.375  0.951  0.876  1.0
  O  O21  1  0.798  0.798  0.135  1.0
  O  O22  1  0.746  0.576  0.940  1.0
  O  O23  1  0.576  0.746  0.940  1.0
  O  O24  1  0.896  0.102  0.758  1.0
  O  O25  1  0.102  0.896  0.758  1.0
  O  O26  1  0.274  0.730  0.710  1.0
  O  O27  1  0.730  0.274  0.710  1.0
  O  O28  1  0.557  0.557  0.288  1.0
  O  O29  1  0.436  0.436  0.707  1.0
  O  O30  1  0.702  0.248  0.307  1.0
  O  O31  1  0.248  0.702  0.307  1.0
  O  O32  1  0.894  0.103  0.239  1.0
  O  O33  1  0.103  0.894  0.239  1.0
  O  O34  1  0.195  0.195  0.874  1.0
  O  O35  1  0.616  0.027  0.138  1.0
  O  O36  1  0.027  0.616  0.138  1.0
  O  O37  1  0.250  0.424  0.049  1.0
  O  O38  1  0.424  0.250  0.049  1.0
  O  O39  1  0.028  0.361  0.497  1.0
  O  O40  1  0.361  0.028  0.497  1.0
[/CIF]
.