The crystal structure described by Li3MnCO3PO4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(28), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(25), one O(26), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(2), and one O(4) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(17), one O(3), one O(6), and one O(9) atom. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(21), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-89°. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(22), one O(23), and one O(24) atom. In the ninth Li site, Li(9) is bonded to one O(17), one O(18), one O(20), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 93°. In the tenth Li site, Li(10) is bonded to one O(17), one O(18), one O(19), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 92°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(24), and one O(3) atom. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(1), one O(21), one O(22), one O(27), and one O(6) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(9) atom. In the second Mn site, Mn(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) atom to form distorted MnO6 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,  a cornercorner with one Li(7)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom to form distorted MnO6 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,  a cornercorner with one Li(7)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(28) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-65°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-66°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-64°. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(12), one Mn(2), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Mn(1), and one C(3) atom to form OLi2MnC tetrahedra that share  a cornercorner with one O(8)Li2MnP trigonal pyramid and  an edgeedge with one O(12)LiMn2P tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(11), one Li(6), one Mn(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(3), one Mn(1), one Mn(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(4) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(12), one Li(4), one Li(5), one Li(6), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Mn(2), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(2)Li2MnC tetrahedra,  a cornercorner with one O(14)Li2MnP tetrahedra,  a cornercorner with one O(15)Li2MnP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(12)LiMn2P tetrahedra, and  an edgeedge with one O(13)Li2MnP trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Mn(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(6), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Mn(1), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Mn(1), one Mn(3), and one P(1) atom to form distorted OLiMn2P tetrahedra that share  a cornercorner with one O(18)Li2MnP trigonal pyramid,  a cornercorner with one O(19)Li2MnP trigonal pyramid,  a cornercorner with one O(20)Li2MnP trigonal pyramid,  a cornercorner with one O(8)Li2MnP trigonal pyramid, and  an edgeedge with one O(2)Li2MnC tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Mn(2), and one P(4) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(15)Li2MnP tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra, corners with two equivalent O(14)Li2MnP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, and  an edgeedge with one O(8)Li2MnP trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Mn(4), and one P(2) atom to form OLi2MnP tetrahedra that share  a cornercorner with one O(18)Li2MnP trigonal pyramid,  a cornercorner with one O(8)Li2MnP trigonal pyramid, corners with two equivalent O(13)Li2MnP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one Mn(2), and one P(3) atom to form OLi2MnP tetrahedra that share  a cornercorner with one O(13)Li2MnP trigonal pyramid,  a cornercorner with one O(19)Li2MnP trigonal pyramid,  a cornercorner with one O(20)Li2MnP trigonal pyramid,  a cornercorner with one O(8)Li2MnP trigonal pyramid, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(7), one Li(8), one Mn(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(6), one Li(9), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(13)Li2MnP trigonal pyramid,  a cornercorner with one O(19)Li2MnP trigonal pyramid,  a cornercorner with one O(20)Li2MnP trigonal pyramid, corners with two equivalent O(18)Li2MnP trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Mn(3), and one P(2) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(14)Li2MnP tetrahedra,  a cornercorner with one O(12)LiMn2P tetrahedra, corners with two equivalent O(27)Li3C tetrahedra, corners with two equivalent O(17)Li3P tetrahedra,  an edgeedge with one O(19)Li2MnP trigonal pyramid, and  an edgeedge with one O(20)Li2MnP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(10), one Li(11), one Mn(3), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(15)Li2MnP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiMn2P tetrahedra,  a cornercorner with one O(20)Li2MnP trigonal pyramid,  an edgeedge with one O(18)Li2MnP trigonal pyramid, and  an edgeedge with one O(20)Li2MnP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(9), one Mn(3), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(15)Li2MnP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiMn2P tetrahedra,  a cornercorner with one O(19)Li2MnP trigonal pyramid,  an edgeedge with one O(18)Li2MnP trigonal pyramid, and  an edgeedge with one O(19)Li2MnP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(8), one Mn(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one Mn(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Li(11), one Li(7), one Li(8), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 5-coordinate geometry to one Li(10), one Li(2), one Li(9), one Mn(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Mn(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded to one Li(10), one Li(12), one Li(9), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(19)Li2MnP trigonal pyramid,  a cornercorner with one O(20)Li2MnP trigonal pyramid, corners with two equivalent O(18)Li2MnP trigonal pyramids, and  an edgeedge with one O(17)Li3P tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(4), and one C(4) atom. is represented by the CIF card [CIF]
data_Li3MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   8.572
_cell_length_c   9.988
_cell_angle_alpha   85.410
_cell_angle_beta   89.924
_cell_angle_gamma   89.472
_symmetry_Int_Tables_number   1
_cell_volume   561.991
_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  0.254  0.906  0.615  1.0
  Li  Li1  1  0.256  0.906  0.123  1.0
  Li  Li2  1  0.486  0.724  0.890  1.0
  Li  Li3  1  0.020  0.727  0.366  1.0
  Li  Li4  1  0.478  0.726  0.366  1.0
  Li  Li5  1  0.740  0.656  0.121  1.0
  Li  Li6  1  0.530  0.275  0.619  1.0
  Li  Li7  1  0.970  0.275  0.619  1.0
  Li  Li8  1  0.537  0.278  0.127  1.0
  Li  Li9  1  0.964  0.277  0.127  1.0
  Li  Li10  1  0.747  0.098  0.886  1.0
  Li  Li11  1  0.749  0.092  0.376  1.0
  Mn  Mn12  1  0.997  0.738  0.883  1.0
  Mn  Mn13  1  0.748  0.656  0.604  1.0
  Mn  Mn14  1  0.251  0.340  0.893  1.0
  Mn  Mn15  1  0.250  0.341  0.385  1.0
  P  P16  1  0.249  0.591  0.639  1.0
  P  P17  1  0.253  0.591  0.139  1.0
  P  P18  1  0.750  0.409  0.860  1.0
  P  P19  1  0.750  0.411  0.358  1.0
  C  C20  1  0.755  0.966  0.649  1.0
  C  C21  1  0.754  0.961  0.146  1.0
  C  C22  1  0.250  0.035  0.851  1.0
  C  C23  1  0.250  0.033  0.352  1.0
  O  O24  1  0.748  0.931  0.527  1.0
  O  O25  1  0.248  0.889  0.819  1.0
  O  O26  1  0.760  0.928  0.022  1.0
  O  O27  1  0.762  0.852  0.746  1.0
  O  O28  1  0.249  0.887  0.323  1.0
  O  O29  1  0.750  0.853  0.243  1.0
  O  O30  1  0.064  0.691  0.587  1.0
  O  O31  1  0.433  0.690  0.586  1.0
  O  O32  1  0.061  0.687  0.088  1.0
  O  O33  1  0.436  0.688  0.086  1.0
  O  O34  1  0.748  0.578  0.905  1.0
  O  O35  1  0.246  0.578  0.798  1.0
  O  O36  1  0.749  0.579  0.407  1.0
  O  O37  1  0.251  0.577  0.296  1.0
  O  O38  1  0.750  0.422  0.703  1.0
  O  O39  1  0.251  0.422  0.595  1.0
  O  O40  1  0.750  0.425  0.203  1.0
  O  O41  1  0.251  0.421  0.094  1.0
  O  O42  1  0.935  0.310  0.914  1.0
  O  O43  1  0.567  0.311  0.915  1.0
  O  O44  1  0.566  0.312  0.415  1.0
  O  O45  1  0.935  0.311  0.415  1.0
  O  O46  1  0.253  0.146  0.755  1.0
  O  O47  1  0.751  0.110  0.683  1.0
  O  O48  1  0.250  0.144  0.254  1.0
  O  O49  1  0.250  0.067  0.974  1.0
  O  O50  1  0.749  0.109  0.175  1.0
  O  O51  1  0.250  0.070  0.475  1.0
[/CIF]
.
The crystal structure described by Li3MnCO3PO4 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(28), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(25), one O(26), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(12), one O(2), and one O(4) atom. In the fourth Li site, Li(4) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the fifth Li site, Li(5) is bonded to one O(13), one O(14), one O(5), one O(6), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(2)O6 octahedra, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(17), one O(3), one O(6), and one O(9) atom. In the seventh Li site, Li(7) is bonded to one O(15), one O(16), one O(21), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(2)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, and  an edgeedge with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 68-89°. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(15), one O(16), one O(22), one O(23), and one O(24) atom. In the ninth Li site, Li(9) is bonded to one O(17), one O(18), one O(20), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 93°. In the tenth Li site, Li(10) is bonded to one O(17), one O(18), one O(19), one O(25), and one O(27) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 92°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one O(19), one O(20), one O(24), and one O(3) atom. In the twelfth Li site, Li(12) is bonded in a 5-coordinate geometry to one O(1), one O(21), one O(22), one O(27), and one O(6) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(2), one O(3), one O(4), and one O(9) atom. In the second Mn site, Mn(2) is bonded to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) atom to form distorted MnO6 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,  a cornercorner with one Li(7)O5 trigonal bipyramid,  an edgeedge with one Li(4)O5 trigonal bipyramid, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the third Mn site, Mn(3) is bonded to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom to form distorted MnO6 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,  a cornercorner with one Li(7)O5 trigonal bipyramid,  an edgeedge with one Li(10)O5 trigonal bipyramid, and  an edgeedge with one Li(9)O5 trigonal bipyramid. In the fourth Mn site, Mn(4) is bonded to one O(14), one O(16), one O(21), one O(22), one O(25), and one O(28) atom to form distorted MnO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid, and  an edgeedge with one Li(7)O5 trigonal bipyramid. There are four inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(24), and one O(4) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(27), one O(3), and one O(6) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(2), one O(23), and one O(26) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(25), one O(28), and one O(5) atom. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(12), one O(16), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(7)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 48-65°. In the second P site, P(2) is bonded to one O(10), one O(14), one O(18), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(3)O6 octahedra,  a cornercorner with one Mn(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 51-66°. In the third P site, P(3) is bonded to one O(11), one O(15), one O(19), and one O(20) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 47-64°. In the fourth P site, P(4) is bonded to one O(13), one O(17), one O(21), and one O(22) atom to form PO4 tetrahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Mn(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(4)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are twenty-eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Li(12), one Mn(2), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Mn(1), and one C(3) atom to form OLi2MnC tetrahedra that share  a cornercorner with one O(8)Li2MnP trigonal pyramid and  an edgeedge with one O(12)LiMn2P tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(11), one Li(6), one Mn(1), and one C(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one Li(3), one Mn(1), one Mn(2), and one C(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Li(5), and one C(4) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(12), one Li(4), one Li(5), one Li(6), and one C(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Mn(2), and one P(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Mn(2), and one P(1) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(2)Li2MnC tetrahedra,  a cornercorner with one O(14)Li2MnP tetrahedra,  a cornercorner with one O(15)Li2MnP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(12)LiMn2P tetrahedra, and  an edgeedge with one O(13)Li2MnP trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Mn(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Li(6), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Mn(1), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Mn(1), one Mn(3), and one P(1) atom to form distorted OLiMn2P tetrahedra that share  a cornercorner with one O(18)Li2MnP trigonal pyramid,  a cornercorner with one O(19)Li2MnP trigonal pyramid,  a cornercorner with one O(20)Li2MnP trigonal pyramid,  a cornercorner with one O(8)Li2MnP trigonal pyramid, and  an edgeedge with one O(2)Li2MnC tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(4), one Li(5), one Mn(2), and one P(4) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(15)Li2MnP tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra, corners with two equivalent O(14)Li2MnP tetrahedra, corners with two equivalent O(5)Li3C tetrahedra, and  an edgeedge with one O(8)Li2MnP trigonal pyramid. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Mn(4), and one P(2) atom to form OLi2MnP tetrahedra that share  a cornercorner with one O(18)Li2MnP trigonal pyramid,  a cornercorner with one O(8)Li2MnP trigonal pyramid, corners with two equivalent O(13)Li2MnP trigonal pyramids, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(7), one Li(8), one Mn(2), and one P(3) atom to form OLi2MnP tetrahedra that share  a cornercorner with one O(13)Li2MnP trigonal pyramid,  a cornercorner with one O(19)Li2MnP trigonal pyramid,  a cornercorner with one O(20)Li2MnP trigonal pyramid,  a cornercorner with one O(8)Li2MnP trigonal pyramid, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(7), one Li(8), one Mn(4), and one P(1) atom. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(6), one Li(9), and one P(4) atom to form OLi3P tetrahedra that share  a cornercorner with one O(13)Li2MnP trigonal pyramid,  a cornercorner with one O(19)Li2MnP trigonal pyramid,  a cornercorner with one O(20)Li2MnP trigonal pyramid, corners with two equivalent O(18)Li2MnP trigonal pyramids, and  an edgeedge with one O(27)Li3C tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(10), one Li(9), one Mn(3), and one P(2) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(14)Li2MnP tetrahedra,  a cornercorner with one O(12)LiMn2P tetrahedra, corners with two equivalent O(27)Li3C tetrahedra, corners with two equivalent O(17)Li3P tetrahedra,  an edgeedge with one O(19)Li2MnP trigonal pyramid, and  an edgeedge with one O(20)Li2MnP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(10), one Li(11), one Mn(3), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(15)Li2MnP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiMn2P tetrahedra,  a cornercorner with one O(20)Li2MnP trigonal pyramid,  an edgeedge with one O(18)Li2MnP trigonal pyramid, and  an edgeedge with one O(20)Li2MnP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(9), one Mn(3), and one P(3) atom to form distorted OLi2MnP trigonal pyramids that share  a cornercorner with one O(15)Li2MnP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(17)Li3P tetrahedra,  a cornercorner with one O(12)LiMn2P tetrahedra,  a cornercorner with one O(19)Li2MnP trigonal pyramid,  an edgeedge with one O(18)Li2MnP trigonal pyramid, and  an edgeedge with one O(19)Li2MnP trigonal pyramid. In the twenty-first O site, O(21) is bonded in a 4-coordinate geometry to one Li(12), one Li(7), one Mn(4), and one P(4) atom. In the twenty-second O site, O(22) is bonded in a 4-coordinate geometry to one Li(12), one Li(8), one Mn(4), and one P(4) atom. In the twenty-third O site, O(23) is bonded in a 1-coordinate geometry to one Li(7), one Li(8), one Mn(3), and one C(3) atom. In the twenty-fourth O site, O(24) is bonded to one Li(11), one Li(7), one Li(8), and one C(1) atom to form a mixture of corner and edge-sharing OLi3C tetrahedra. In the twenty-fifth O site, O(25) is bonded in a 5-coordinate geometry to one Li(10), one Li(2), one Li(9), one Mn(4), and one C(4) atom. In the twenty-sixth O site, O(26) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Mn(3), and one C(3) atom. In the twenty-seventh O site, O(27) is bonded to one Li(10), one Li(12), one Li(9), and one C(2) atom to form OLi3C tetrahedra that share  a cornercorner with one O(19)Li2MnP trigonal pyramid,  a cornercorner with one O(20)Li2MnP trigonal pyramid, corners with two equivalent O(18)Li2MnP trigonal pyramids, and  an edgeedge with one O(17)Li3P tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Mn(4), and one C(4) atom. is represented by the CIF card [CIF]
data_Li3MnPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.585
_cell_length_b   8.572
_cell_length_c   9.988
_cell_angle_alpha   85.410
_cell_angle_beta   89.924
_cell_angle_gamma   89.472
_symmetry_Int_Tables_number   1
_cell_volume   561.991
_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  0.254  0.906  0.615  1.0
  Li  Li1  1  0.256  0.906  0.123  1.0
  Li  Li2  1  0.486  0.724  0.890  1.0
  Li  Li3  1  0.020  0.727  0.366  1.0
  Li  Li4  1  0.478  0.726  0.366  1.0
  Li  Li5  1  0.740  0.656  0.121  1.0
  Li  Li6  1  0.530  0.275  0.619  1.0
  Li  Li7  1  0.970  0.275  0.619  1.0
  Li  Li8  1  0.537  0.278  0.127  1.0
  Li  Li9  1  0.964  0.277  0.127  1.0
  Li  Li10  1  0.747  0.098  0.886  1.0
  Li  Li11  1  0.749  0.092  0.376  1.0
  Mn  Mn12  1  0.997  0.738  0.883  1.0
  Mn  Mn13  1  0.748  0.656  0.604  1.0
  Mn  Mn14  1  0.251  0.340  0.893  1.0
  Mn  Mn15  1  0.250  0.341  0.385  1.0
  P  P16  1  0.249  0.591  0.639  1.0
  P  P17  1  0.253  0.591  0.139  1.0
  P  P18  1  0.750  0.409  0.860  1.0
  P  P19  1  0.750  0.411  0.358  1.0
  C  C20  1  0.755  0.966  0.649  1.0
  C  C21  1  0.754  0.961  0.146  1.0
  C  C22  1  0.250  0.035  0.851  1.0
  C  C23  1  0.250  0.033  0.352  1.0
  O  O24  1  0.748  0.931  0.527  1.0
  O  O25  1  0.248  0.889  0.819  1.0
  O  O26  1  0.760  0.928  0.022  1.0
  O  O27  1  0.762  0.852  0.746  1.0
  O  O28  1  0.249  0.887  0.323  1.0
  O  O29  1  0.750  0.853  0.243  1.0
  O  O30  1  0.064  0.691  0.587  1.0
  O  O31  1  0.433  0.690  0.586  1.0
  O  O32  1  0.061  0.687  0.088  1.0
  O  O33  1  0.436  0.688  0.086  1.0
  O  O34  1  0.748  0.578  0.905  1.0
  O  O35  1  0.246  0.578  0.798  1.0
  O  O36  1  0.749  0.579  0.407  1.0
  O  O37  1  0.251  0.577  0.296  1.0
  O  O38  1  0.750  0.422  0.703  1.0
  O  O39  1  0.251  0.422  0.595  1.0
  O  O40  1  0.750  0.425  0.203  1.0
  O  O41  1  0.251  0.421  0.094  1.0
  O  O42  1  0.935  0.310  0.914  1.0
  O  O43  1  0.567  0.311  0.915  1.0
  O  O44  1  0.566  0.312  0.415  1.0
  O  O45  1  0.935  0.311  0.415  1.0
  O  O46  1  0.253  0.146  0.755  1.0
  O  O47  1  0.751  0.110  0.683  1.0
  O  O48  1  0.250  0.144  0.254  1.0
  O  O49  1  0.250  0.067  0.974  1.0
  O  O50  1  0.749  0.109  0.175  1.0
  O  O51  1  0.250  0.070  0.475  1.0
[/CIF]
.