The material described by Li2MnCPO7 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-80°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-77°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(13), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-79°. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(11), and one O(13) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(12), one O(14), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-57°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Mn(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), 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(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one P(2) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Mn(2), and one P(1) atom to form distorted corner-sharing OLi2MnP tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(4), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Mn(2), and one P(2) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a distorted L-shaped geometry to one Mn(2) and one C(2) atom. is represented by the CIF file [CIF]
data_Li2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   8.468
_cell_length_c   10.036
_cell_angle_alpha   86.425
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.659
_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  0.213  0.734  0.871  1.0
  Li  Li1  1  0.786  0.738  0.873  1.0
  Li  Li2  1  0.214  0.738  0.373  1.0
  Li  Li3  1  0.787  0.734  0.371  1.0
  Li  Li4  1  0.287  0.270  0.628  1.0
  Li  Li5  1  0.713  0.270  0.128  1.0
  Li  Li6  1  0.494  0.109  0.889  1.0
  Li  Li7  1  0.506  0.109  0.389  1.0
  Mn  Mn8  1  0.504  0.664  0.596  1.0
  Mn  Mn9  1  0.496  0.664  0.096  1.0
  Mn  Mn10  1  0.001  0.323  0.905  1.0
  Mn  Mn11  1  0.999  0.323  0.405  1.0
  P  P12  1  0.007  0.583  0.633  1.0
  P  P13  1  0.993  0.583  0.133  1.0
  P  P14  1  0.497  0.417  0.859  1.0
  P  P15  1  0.503  0.417  0.359  1.0
  C  C16  1  0.492  0.955  0.645  1.0
  C  C17  1  0.508  0.955  0.145  1.0
  C  C18  1  0.999  0.040  0.863  1.0
  C  C19  1  0.001  0.040  0.363  1.0
  O  O20  1  0.501  0.930  0.520  1.0
  O  O21  1  0.003  0.899  0.828  1.0
  O  O22  1  0.499  0.930  0.020  1.0
  O  O23  1  0.507  0.825  0.729  1.0
  O  O24  1  0.997  0.899  0.328  1.0
  O  O25  1  0.493  0.825  0.229  1.0
  O  O26  1  0.195  0.686  0.582  1.0
  O  O27  1  0.813  0.672  0.576  1.0
  O  O28  1  0.187  0.672  0.076  1.0
  O  O29  1  0.805  0.686  0.082  1.0
  O  O30  1  0.502  0.584  0.918  1.0
  O  O31  1  0.001  0.565  0.788  1.0
  O  O32  1  0.498  0.584  0.418  1.0
  O  O33  1  0.999  0.565  0.288  1.0
  O  O34  1  0.489  0.447  0.706  1.0
  O  O35  1  0.025  0.416  0.579  1.0
  O  O36  1  0.511  0.447  0.206  1.0
  O  O37  1  0.975  0.416  0.079  1.0
  O  O38  1  0.311  0.314  0.907  1.0
  O  O39  1  0.682  0.313  0.909  1.0
  O  O40  1  0.689  0.314  0.407  1.0
  O  O41  1  0.318  0.313  0.409  1.0
  O  O42  1  0.016  0.162  0.773  1.0
  O  O43  1  0.468  0.088  0.694  1.0
  O  O44  1  0.984  0.162  0.273  1.0
  O  O45  1  0.978  0.081  0.983  1.0
  O  O46  1  0.532  0.088  0.194  1.0
  O  O47  1  0.022  0.081  0.483  1.0
[/CIF]
.
The material described by Li2MnCPO7 crystallizes in the monoclinic Pc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-80°. In the second Li site, Li(2) is bonded to one O(2), one O(3), one O(4), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Mn(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 67-77°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(13), one O(8), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 64-79°. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(10), one O(11), and one O(13) atom. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Mn site, Mn(2) is bonded to one O(10), one O(11), one O(12), one O(14), one O(7), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. There are two inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(13), and one O(3) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(12), one O(14), and one O(2) atom. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(4), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and corners with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-57°. In the second P site, P(2) is bonded to one O(10), one O(11), one O(6), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid, and corners with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-52°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Mn(1), and one C(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one C(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Mn(1), and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Mn(1), 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(1), and one P(1) atom. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), and one P(2) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Mn(2), and one P(1) atom to form distorted corner-sharing OLi2MnP tetrahedra. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(1), and one P(2) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Li(3), one Mn(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(4), one Mn(2), and one P(2) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Li(4), one Mn(2), and one P(2) atom to form distorted corner-sharing OLi2MnP trigonal pyramids. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Li(3), one Mn(2), and one C(2) atom. In the thirteenth O site, O(13) is bonded in a trigonal planar geometry to one Li(3), one Li(4), and one C(1) atom. In the fourteenth O site, O(14) is bonded in a distorted L-shaped geometry to one Mn(2) and one C(2) atom. is represented by the CIF file [CIF]
data_Li2MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.445
_cell_length_b   8.468
_cell_length_c   10.036
_cell_angle_alpha   86.425
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   546.659
_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  0.213  0.734  0.871  1.0
  Li  Li1  1  0.786  0.738  0.873  1.0
  Li  Li2  1  0.214  0.738  0.373  1.0
  Li  Li3  1  0.787  0.734  0.371  1.0
  Li  Li4  1  0.287  0.270  0.628  1.0
  Li  Li5  1  0.713  0.270  0.128  1.0
  Li  Li6  1  0.494  0.109  0.889  1.0
  Li  Li7  1  0.506  0.109  0.389  1.0
  Mn  Mn8  1  0.504  0.664  0.596  1.0
  Mn  Mn9  1  0.496  0.664  0.096  1.0
  Mn  Mn10  1  0.001  0.323  0.905  1.0
  Mn  Mn11  1  0.999  0.323  0.405  1.0
  P  P12  1  0.007  0.583  0.633  1.0
  P  P13  1  0.993  0.583  0.133  1.0
  P  P14  1  0.497  0.417  0.859  1.0
  P  P15  1  0.503  0.417  0.359  1.0
  C  C16  1  0.492  0.955  0.645  1.0
  C  C17  1  0.508  0.955  0.145  1.0
  C  C18  1  0.999  0.040  0.863  1.0
  C  C19  1  0.001  0.040  0.363  1.0
  O  O20  1  0.501  0.930  0.520  1.0
  O  O21  1  0.003  0.899  0.828  1.0
  O  O22  1  0.499  0.930  0.020  1.0
  O  O23  1  0.507  0.825  0.729  1.0
  O  O24  1  0.997  0.899  0.328  1.0
  O  O25  1  0.493  0.825  0.229  1.0
  O  O26  1  0.195  0.686  0.582  1.0
  O  O27  1  0.813  0.672  0.576  1.0
  O  O28  1  0.187  0.672  0.076  1.0
  O  O29  1  0.805  0.686  0.082  1.0
  O  O30  1  0.502  0.584  0.918  1.0
  O  O31  1  0.001  0.565  0.788  1.0
  O  O32  1  0.498  0.584  0.418  1.0
  O  O33  1  0.999  0.565  0.288  1.0
  O  O34  1  0.489  0.447  0.706  1.0
  O  O35  1  0.025  0.416  0.579  1.0
  O  O36  1  0.511  0.447  0.206  1.0
  O  O37  1  0.975  0.416  0.079  1.0
  O  O38  1  0.311  0.314  0.907  1.0
  O  O39  1  0.682  0.313  0.909  1.0
  O  O40  1  0.689  0.314  0.407  1.0
  O  O41  1  0.318  0.313  0.409  1.0
  O  O42  1  0.016  0.162  0.773  1.0
  O  O43  1  0.468  0.088  0.694  1.0
  O  O44  1  0.984  0.162  0.273  1.0
  O  O45  1  0.978  0.081  0.983  1.0
  O  O46  1  0.532  0.088  0.194  1.0
  O  O47  1  0.022  0.081  0.483  1.0
[/CIF]
.