The material described by Li3CrCPO7 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 4-coordinate geometry to one O(10), one O(26), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(2), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(5), one O(6), and one O(7) atom. 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 Cr(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) 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 P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Cr(4)O6 octahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. In the eighth Li site, Li(8) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Cr(4)O6 octahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. 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 Cr(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, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 89°. 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 Cr(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, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 89°. 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 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(27) atom. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the second Cr site, Cr(2) 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 third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom. In the fourth Cr site, Cr(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 CrO6 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(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)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 Cr(4)O6 octahedra,  a cornercorner with one Li(3)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(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. 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 Cr(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)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 are 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 Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. 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 corners with two equivalent Cr(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-47°. 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 Li(6), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Cr(1), and one C(3) atom to form distorted OLi2CrC tetrahedra that share  a cornercorner with one O(8)Li3P trigonal pyramid and  an edgeedge with one O(12)LiCr2P tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(11), one Cr(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Cr(1), 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 OLi3C tetrahedra that share  a cornercorner with one O(8)Li3P trigonal pyramid and  an edgeedge with one O(14)Li2CrP tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(5), one Cr(2), 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 Li(6), and one P(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Li(6), and one P(1) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(2)Li2CrC tetrahedra,  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra, and  a cornercorner with one O(16)Li2CrP trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Cr(2), 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 Cr(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cr(1), one Cr(2), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Cr(1), one Cr(3), and one P(1) atom to form OLiCr2P tetrahedra that share  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(18)Li2CrP trigonal pyramid,  a cornercorner with one O(19)Li2CrP trigonal pyramid,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid, and  an edgeedge with one O(2)Li2CrC tetrahedra. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Li(6), and one P(4) atom. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Cr(4), and one P(2) atom to form distorted OLi2CrP tetrahedra that share  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(18)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  a cornercorner with one O(22)Li2CrP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(6), one Li(7), one Li(8), and one P(3) atom to form OLi3P tetrahedra that share  a cornercorner with one O(19)Li2CrP trigonal pyramid,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  a cornercorner with one O(22)Li2CrP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid, corners with two equivalent O(16)Li2CrP trigonal pyramids, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(7), one Li(8), one Cr(4), and one P(1) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra, corners with two equivalent O(24)Li3C tetrahedra, corners with two equivalent O(15)Li3P tetrahedra,  a cornercorner with one O(8)Li3P trigonal pyramid,  an edgeedge with one O(21)Li2CrP trigonal pyramid, and  an edgeedge with one O(22)Li2CrP trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(9), one Cr(2), and one P(4) atom to form OLi2CrP tetrahedra that share  a cornercorner with one O(19)Li2CrP trigonal pyramid,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  a cornercorner with one O(22)Li2CrP trigonal pyramid, corners with two equivalent O(18)Li2CrP 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 Cr(3), and one P(2) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra, corners with two equivalent O(17)Li2CrP tetrahedra, corners with two equivalent O(27)Li3C tetrahedra,  an edgeedge with one O(19)Li2CrP trigonal pyramid, and  an edgeedge with one O(20)Li2CrP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(10), one Li(11), one Cr(3), and one P(3) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(17)Li2CrP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  an edgeedge with one O(18)Li2CrP trigonal pyramid, and  an edgeedge with one O(20)Li2CrP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(9), one Cr(3), and one P(3) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(17)Li2CrP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra,  a cornercorner with one O(19)Li2CrP trigonal pyramid,  an edgeedge with one O(18)Li2CrP trigonal pyramid, and  an edgeedge with one O(19)Li2CrP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(12), one Li(7), one Cr(4), and one P(4) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(17)Li2CrP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(22)Li2CrP trigonal pyramid,  an edgeedge with one O(16)Li2CrP trigonal pyramid, and  an edgeedge with one O(22)Li2CrP trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Li(12), one Li(8), one Cr(4), and one P(4) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(17)Li2CrP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  an edgeedge with one O(16)Li2CrP trigonal pyramid, and  an edgeedge with one O(21)Li2CrP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Li(8), one Cr(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 OLi3C tetrahedra that share  a cornercorner with one O(19)Li2CrP trigonal pyramid,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  a cornercorner with one O(22)Li2CrP trigonal pyramid, corners with two equivalent O(16)Li2CrP trigonal pyramids, and  an edgeedge with one O(15)Li3P tetrahedra. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Li(10), one Li(9), one Cr(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 Cr(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 a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Cr(4), and one C(4) atom. is represented by the CIF card [CIF]
data_Li3CrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.453
_cell_length_b   8.684
_cell_length_c   9.976
_cell_angle_alpha   94.637
_cell_angle_beta   90.100
_cell_angle_gamma   90.208
_symmetry_Int_Tables_number   1
_cell_volume   557.185
_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  0.741  0.114  0.606  1.0
  Li  Li1  1  0.747  0.106  0.121  1.0
  Li  Li2  1  0.514  0.275  0.863  1.0
  Li  Li3  1  0.983  0.275  0.386  1.0
  Li  Li4  1  0.517  0.275  0.384  1.0
  Li  Li5  1  0.253  0.350  0.596  1.0
  Li  Li6  1  0.470  0.722  0.624  1.0
  Li  Li7  1  0.031  0.719  0.624  1.0
  Li  Li8  1  0.475  0.727  0.131  1.0
  Li  Li9  1  0.025  0.727  0.130  1.0
  Li  Li10  1  0.251  0.896  0.881  1.0
  Li  Li11  1  0.250  0.899  0.388  1.0
  Cr  Cr12  1  0.005  0.262  0.853  1.0
  Cr  Cr13  1  0.253  0.337  0.118  1.0
  Cr  Cr14  1  0.747  0.664  0.894  1.0
  Cr  Cr15  1  0.750  0.666  0.397  1.0
  P  P16  1  0.749  0.410  0.638  1.0
  P  P17  1  0.750  0.413  0.141  1.0
  P  P18  1  0.247  0.588  0.856  1.0
  P  P19  1  0.250  0.586  0.359  1.0
  C  C20  1  0.247  0.034  0.650  1.0
  C  C21  1  0.249  0.030  0.147  1.0
  C  C22  1  0.754  0.967  0.852  1.0
  C  C23  1  0.750  0.968  0.354  1.0
  O  O24  1  0.249  0.067  0.527  1.0
  O  O25  1  0.764  0.107  0.808  1.0
  O  O26  1  0.246  0.057  0.022  1.0
  O  O27  1  0.249  0.145  0.748  1.0
  O  O28  1  0.750  0.108  0.317  1.0
  O  O29  1  0.252  0.146  0.239  1.0
  O  O30  1  0.941  0.315  0.590  1.0
  O  O31  1  0.559  0.314  0.586  1.0
  O  O32  1  0.939  0.314  0.084  1.0
  O  O33  1  0.563  0.313  0.082  1.0
  O  O34  1  0.243  0.421  0.906  1.0
  O  O35  1  0.748  0.420  0.797  1.0
  O  O36  1  0.249  0.421  0.402  1.0
  O  O37  1  0.750  0.420  0.296  1.0
  O  O38  1  0.250  0.575  0.702  1.0
  O  O39  1  0.750  0.578  0.595  1.0
  O  O40  1  0.250  0.581  0.202  1.0
  O  O41  1  0.752  0.578  0.093  1.0
  O  O42  1  0.061  0.687  0.913  1.0
  O  O43  1  0.435  0.682  0.917  1.0
  O  O44  1  0.437  0.687  0.416  1.0
  O  O45  1  0.064  0.686  0.415  1.0
  O  O46  1  0.742  0.849  0.764  1.0
  O  O47  1  0.247  0.891  0.682  1.0
  O  O48  1  0.750  0.850  0.262  1.0
  O  O49  1  0.753  0.949  0.978  1.0
  O  O50  1  0.250  0.890  0.185  1.0
  O  O51  1  0.750  0.941  0.478  1.0
[/CIF]
.
The material described by Li3CrCPO7 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 4-coordinate geometry to one O(10), one O(26), one O(5), and one O(9) atom. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(2), and one O(4) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(13), one O(14), one O(5), one O(6), and one O(7) atom. 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 Cr(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(1), one O(13), one O(15), one O(4), one O(7), and one O(8) 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 P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Cr(4)O6 octahedra, and edges with two equivalent Li(8)O5 trigonal bipyramids. In the eighth Li site, Li(8) is bonded to one O(15), one O(16), one O(22), one O(23), and one O(24) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Cr(4)O6 octahedra, and edges with two equivalent Li(7)O5 trigonal bipyramids. 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 Cr(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, and edges with two equivalent Li(10)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 89°. 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 Cr(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, and edges with two equivalent Li(9)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 89°. 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 4-coordinate geometry to one O(1), one O(21), one O(22), and one O(27) atom. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 5-coordinate geometry to one O(11), one O(12), one O(2), one O(4), and one O(9) atom. In the second Cr site, Cr(2) 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 third Cr site, Cr(3) is bonded in a 6-coordinate geometry to one O(12), one O(18), one O(19), one O(20), one O(23), and one O(26) atom. In the fourth Cr site, Cr(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 CrO6 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(5)O5 trigonal bipyramid,  a cornercorner with one Li(9)O5 trigonal bipyramid,  an edgeedge with one Li(7)O5 trigonal bipyramid, and  an edgeedge with one Li(8)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 Cr(4)O6 octahedra,  a cornercorner with one Li(3)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(8)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. 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 Cr(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)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 are 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 Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. 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 corners with two equivalent Cr(4)O6 octahedra,  a cornercorner with one Li(10)O5 trigonal bipyramid,  a cornercorner with one Li(5)O5 trigonal bipyramid,  a cornercorner with one Li(7)O5 trigonal bipyramid,  a cornercorner with one Li(8)O5 trigonal bipyramid, and  a cornercorner with one Li(9)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-47°. 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 Li(6), and one C(1) atom. In the second O site, O(2) is bonded to one Li(1), one Li(3), one Cr(1), and one C(3) atom to form distorted OLi2CrC tetrahedra that share  a cornercorner with one O(8)Li3P trigonal pyramid and  an edgeedge with one O(12)LiCr2P tetrahedra. In the third O site, O(3) is bonded in a distorted bent 120 degrees geometry to one Li(11), one Cr(2), and one C(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one Cr(1), 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 OLi3C tetrahedra that share  a cornercorner with one O(8)Li3P trigonal pyramid and  an edgeedge with one O(14)Li2CrP tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(5), one Cr(2), 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 Li(6), and one P(1) atom. In the eighth O site, O(8) is bonded to one Li(1), one Li(5), one Li(6), and one P(1) atom to form distorted OLi3P trigonal pyramids that share  a cornercorner with one O(2)Li2CrC tetrahedra,  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(5)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra, and  a cornercorner with one O(16)Li2CrP trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Cr(2), 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 Cr(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Cr(1), one Cr(2), and one P(3) atom. In the twelfth O site, O(12) is bonded to one Li(3), one Cr(1), one Cr(3), and one P(1) atom to form OLiCr2P tetrahedra that share  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(18)Li2CrP trigonal pyramid,  a cornercorner with one O(19)Li2CrP trigonal pyramid,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid, and  an edgeedge with one O(2)Li2CrC tetrahedra. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(4), one Li(5), one Li(6), and one P(4) atom. In the fourteenth O site, O(14) is bonded to one Li(4), one Li(5), one Cr(4), and one P(2) atom to form distorted OLi2CrP tetrahedra that share  a cornercorner with one O(16)Li2CrP trigonal pyramid,  a cornercorner with one O(18)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  a cornercorner with one O(22)Li2CrP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid, and  an edgeedge with one O(5)Li3C tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(6), one Li(7), one Li(8), and one P(3) atom to form OLi3P tetrahedra that share  a cornercorner with one O(19)Li2CrP trigonal pyramid,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  a cornercorner with one O(22)Li2CrP trigonal pyramid,  a cornercorner with one O(8)Li3P trigonal pyramid, corners with two equivalent O(16)Li2CrP trigonal pyramids, and  an edgeedge with one O(24)Li3C tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(7), one Li(8), one Cr(4), and one P(1) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra, corners with two equivalent O(24)Li3C tetrahedra, corners with two equivalent O(15)Li3P tetrahedra,  a cornercorner with one O(8)Li3P trigonal pyramid,  an edgeedge with one O(21)Li2CrP trigonal pyramid, and  an edgeedge with one O(22)Li2CrP trigonal pyramid. In the seventeenth O site, O(17) is bonded to one Li(10), one Li(9), one Cr(2), and one P(4) atom to form OLi2CrP tetrahedra that share  a cornercorner with one O(19)Li2CrP trigonal pyramid,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  a cornercorner with one O(22)Li2CrP trigonal pyramid, corners with two equivalent O(18)Li2CrP 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 Cr(3), and one P(2) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra, corners with two equivalent O(17)Li2CrP tetrahedra, corners with two equivalent O(27)Li3C tetrahedra,  an edgeedge with one O(19)Li2CrP trigonal pyramid, and  an edgeedge with one O(20)Li2CrP trigonal pyramid. In the nineteenth O site, O(19) is bonded to one Li(10), one Li(11), one Cr(3), and one P(3) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(17)Li2CrP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  an edgeedge with one O(18)Li2CrP trigonal pyramid, and  an edgeedge with one O(20)Li2CrP trigonal pyramid. In the twentieth O site, O(20) is bonded to one Li(11), one Li(9), one Cr(3), and one P(3) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(17)Li2CrP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(12)LiCr2P tetrahedra,  a cornercorner with one O(19)Li2CrP trigonal pyramid,  an edgeedge with one O(18)Li2CrP trigonal pyramid, and  an edgeedge with one O(19)Li2CrP trigonal pyramid. In the twenty-first O site, O(21) is bonded to one Li(12), one Li(7), one Cr(4), and one P(4) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(17)Li2CrP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(22)Li2CrP trigonal pyramid,  an edgeedge with one O(16)Li2CrP trigonal pyramid, and  an edgeedge with one O(22)Li2CrP trigonal pyramid. In the twenty-second O site, O(22) is bonded to one Li(12), one Li(8), one Cr(4), and one P(4) atom to form distorted OLi2CrP trigonal pyramids that share  a cornercorner with one O(14)Li2CrP tetrahedra,  a cornercorner with one O(17)Li2CrP tetrahedra,  a cornercorner with one O(24)Li3C tetrahedra,  a cornercorner with one O(27)Li3C tetrahedra,  a cornercorner with one O(15)Li3P tetrahedra,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  an edgeedge with one O(16)Li2CrP trigonal pyramid, and  an edgeedge with one O(21)Li2CrP trigonal pyramid. In the twenty-third O site, O(23) is bonded in a distorted rectangular see-saw-like geometry to one Li(7), one Li(8), one Cr(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 OLi3C tetrahedra that share  a cornercorner with one O(19)Li2CrP trigonal pyramid,  a cornercorner with one O(20)Li2CrP trigonal pyramid,  a cornercorner with one O(21)Li2CrP trigonal pyramid,  a cornercorner with one O(22)Li2CrP trigonal pyramid, corners with two equivalent O(16)Li2CrP trigonal pyramids, and  an edgeedge with one O(15)Li3P tetrahedra. In the twenty-fifth O site, O(25) is bonded in a distorted rectangular see-saw-like geometry to one Li(10), one Li(9), one Cr(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 Cr(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 a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-eighth O site, O(28) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Cr(4), and one C(4) atom. is represented by the CIF card [CIF]
data_Li3CrPCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.453
_cell_length_b   8.684
_cell_length_c   9.976
_cell_angle_alpha   94.637
_cell_angle_beta   90.100
_cell_angle_gamma   90.208
_symmetry_Int_Tables_number   1
_cell_volume   557.185
_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  0.741  0.114  0.606  1.0
  Li  Li1  1  0.747  0.106  0.121  1.0
  Li  Li2  1  0.514  0.275  0.863  1.0
  Li  Li3  1  0.983  0.275  0.386  1.0
  Li  Li4  1  0.517  0.275  0.384  1.0
  Li  Li5  1  0.253  0.350  0.596  1.0
  Li  Li6  1  0.470  0.722  0.624  1.0
  Li  Li7  1  0.031  0.719  0.624  1.0
  Li  Li8  1  0.475  0.727  0.131  1.0
  Li  Li9  1  0.025  0.727  0.130  1.0
  Li  Li10  1  0.251  0.896  0.881  1.0
  Li  Li11  1  0.250  0.899  0.388  1.0
  Cr  Cr12  1  0.005  0.262  0.853  1.0
  Cr  Cr13  1  0.253  0.337  0.118  1.0
  Cr  Cr14  1  0.747  0.664  0.894  1.0
  Cr  Cr15  1  0.750  0.666  0.397  1.0
  P  P16  1  0.749  0.410  0.638  1.0
  P  P17  1  0.750  0.413  0.141  1.0
  P  P18  1  0.247  0.588  0.856  1.0
  P  P19  1  0.250  0.586  0.359  1.0
  C  C20  1  0.247  0.034  0.650  1.0
  C  C21  1  0.249  0.030  0.147  1.0
  C  C22  1  0.754  0.967  0.852  1.0
  C  C23  1  0.750  0.968  0.354  1.0
  O  O24  1  0.249  0.067  0.527  1.0
  O  O25  1  0.764  0.107  0.808  1.0
  O  O26  1  0.246  0.057  0.022  1.0
  O  O27  1  0.249  0.145  0.748  1.0
  O  O28  1  0.750  0.108  0.317  1.0
  O  O29  1  0.252  0.146  0.239  1.0
  O  O30  1  0.941  0.315  0.590  1.0
  O  O31  1  0.559  0.314  0.586  1.0
  O  O32  1  0.939  0.314  0.084  1.0
  O  O33  1  0.563  0.313  0.082  1.0
  O  O34  1  0.243  0.421  0.906  1.0
  O  O35  1  0.748  0.420  0.797  1.0
  O  O36  1  0.249  0.421  0.402  1.0
  O  O37  1  0.750  0.420  0.296  1.0
  O  O38  1  0.250  0.575  0.702  1.0
  O  O39  1  0.750  0.578  0.595  1.0
  O  O40  1  0.250  0.581  0.202  1.0
  O  O41  1  0.752  0.578  0.093  1.0
  O  O42  1  0.061  0.687  0.913  1.0
  O  O43  1  0.435  0.682  0.917  1.0
  O  O44  1  0.437  0.687  0.416  1.0
  O  O45  1  0.064  0.686  0.415  1.0
  O  O46  1  0.742  0.849  0.764  1.0
  O  O47  1  0.247  0.891  0.682  1.0
  O  O48  1  0.750  0.850  0.262  1.0
  O  O49  1  0.753  0.949  0.978  1.0
  O  O50  1  0.250  0.890  0.185  1.0
  O  O51  1  0.750  0.941  0.478  1.0
[/CIF]
.