The crystal structure described by Li6Ca3MnC6(O9F)2 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(18), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(4), one O(5), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing LiO5F octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(4), one O(5), one O(8), and one F(1) atom to form a mixture of corner and edge-sharing LiO5F octahedra. The corner-sharing octahedral tilt angles are 70°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(16), one O(17), and one O(8) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(14), one O(18), one O(2), and one F(2) atom to form a mixture of corner and edge-sharing LiO5F octahedra. The corner-sharing octahedral tilt angles are 68°. In the sixth Li site, Li(6) is bonded to one O(1), one O(13), one O(14), one O(2), one O(3), and one F(1) atom to form a mixture of corner and edge-sharing LiO5F octahedra. The corner-sharing octahedral tilt angles are 70°. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(18), one O(3), one O(4), one O(7), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(13), one O(15), one O(16), one O(6), one O(7), one F(1), and one F(2) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(15), one O(17), one O(5), one O(6), one O(9), one F(1), and one F(2) atom. Mn(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and one O(17) atom. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(14), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(6) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(4) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(17), one O(3), and one O(5) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(5), one Li(6), one Ca(1), and one C(1) atom to form distorted OLi2CaC tetrahedra that share  a cornercorner with one O(8)Li3C tetrahedra,  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, and corners with two equivalent O(2)Li3C tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(5), one Li(6), and one C(4) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(12)Li2MnC tetrahedra,  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, and corners with two equivalent O(1)Li2CaC tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Ca(1), and one C(6) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ca(1), and one C(5) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ca(3), and one C(6) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(1), one Ca(2), one Ca(3), and one C(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Ca(1), one Ca(2), and one C(2) atom to form distorted OLiCa2C tetrahedra that share  a cornercorner with one O(1)Li2CaC tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, and  a cornercorner with one O(10)Li2MnC trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), and one C(1) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(1)Li2CaC tetrahedra,  a cornercorner with one O(17)LiCaMnC tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, corners with two equivalent O(12)Li2MnC tetrahedra, and  an edgeedge with one O(10)Li2MnC trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Ca(1), one Ca(3), and one C(3) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Mn(1), and one C(2) atom to form distorted OLi2MnC trigonal pyramids that share  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, corners with two equivalent O(17)LiCaMnC tetrahedra,  an edgeedge with one O(12)Li2MnC tetrahedra, and  an edgeedge with one O(8)Li3C tetrahedra. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Li(3), one Li(4), one Ca(1), and one C(3) atom. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Mn(1), and one C(4) atom to form distorted OLi2MnC tetrahedra that share  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(17)LiCaMnC tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, corners with two equivalent O(8)Li3C tetrahedra, and  an edgeedge with one O(10)Li2MnC trigonal pyramid. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Ca(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Mn(1), and one C(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one C(1) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(4), one Ca(2), one Mn(1), and one C(5) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Ca(3), one Mn(1), and one C(6) atom to form distorted OLiCaMnC tetrahedra that share  a cornercorner with one O(12)Li2MnC tetrahedra,  a cornercorner with one O(8)Li3C tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, and corners with two equivalent O(10)Li2MnC trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 1-coordinate geometry to one Li(1), one Li(5), one Ca(1), and one C(5) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), one Li(6), one Ca(2), and one Ca(3) atom to form FLi2Ca2 tetrahedra that share  a cornercorner with one O(1)Li2CaC tetrahedra,  a cornercorner with one O(12)Li2MnC tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(8)Li3C tetrahedra,  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one O(17)LiCaMnC tetrahedra, and corners with two equivalent F(2)Li2Ca2 tetrahedra. In the second F site, F(2) is bonded to one Li(2), one Li(5), one Ca(2), and one Ca(3) atom to form FLi2Ca2 tetrahedra that share  a cornercorner with one O(1)Li2CaC tetrahedra,  a cornercorner with one O(12)Li2MnC tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(8)Li3C tetrahedra,  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one O(17)LiCaMnC tetrahedra, corners with two equivalent F(1)Li2Ca2 tetrahedra, and  a cornercorner with one O(10)Li2MnC trigonal pyramid. is represented by the CIF card [CIF]
data_Li6Ca3MnC6(O9F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.718
_cell_length_b   7.733
_cell_length_c   8.661
_cell_angle_alpha   64.136
_cell_angle_beta   84.701
_cell_angle_gamma   78.116
_symmetry_Int_Tables_number   1
_cell_volume   396.201
_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  0.517  0.438  0.322  1.0
  Li  Li1  1  0.689  0.049  0.768  1.0
  Li  Li2  1  0.181  0.049  0.786  1.0
  Li  Li3  1  0.024  0.770  0.663  1.0
  Li  Li4  1  0.678  0.840  0.216  1.0
  Li  Li5  1  0.183  0.821  0.228  1.0
  Ca  Ca6  1  0.022  0.383  0.368  1.0
  Ca  Ca7  1  0.847  0.277  0.024  1.0
  Ca  Ca8  1  0.347  0.310  0.968  1.0
  Mn  Mn9  1  0.526  0.756  0.632  1.0
  C  C10  1  0.993  0.685  0.003  1.0
  C  C11  1  0.800  0.051  0.395  1.0
  C  C12  1  0.314  0.058  0.384  1.0
  C  C13  1  0.493  0.687  0.996  1.0
  C  C14  1  0.803  0.441  0.621  1.0
  C  C15  1  0.309  0.456  0.604  1.0
  O  O16  1  0.966  0.704  0.146  1.0
  O  O17  1  0.477  0.708  0.136  1.0
  O  O18  1  0.253  0.524  0.447  1.0
  O  O19  1  0.905  0.265  0.666  1.0
  O  O20  1  0.381  0.273  0.694  1.0
  O  O21  1  0.538  0.511  0.002  1.0
  O  O22  1  0.774  0.243  0.317  1.0
  O  O23  1  0.981  0.836  0.857  1.0
  O  O24  1  0.312  0.235  0.267  1.0
  O  O25  1  0.739  0.966  0.553  1.0
  O  O26  1  0.207  0.031  0.524  1.0
  O  O27  1  0.466  0.837  0.846  1.0
  O  O28  1  0.886  0.953  0.311  1.0
  O  O29  1  0.422  0.911  0.363  1.0
  O  O30  1  0.034  0.508  0.012  1.0
  O  O31  1  0.788  0.522  0.727  1.0
  O  O32  1  0.290  0.575  0.681  1.0
  O  O33  1  0.718  0.539  0.471  1.0
  F  F34  1  0.148  0.093  0.008  1.0
  F  F35  1  0.642  0.098  0.995  1.0
[/CIF]
.
The crystal structure described by Li6Ca3MnC6(O9F)2 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(18), one O(2), one O(3), one O(6), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded to one O(10), one O(12), one O(4), one O(5), one O(8), and one F(2) atom to form a mixture of corner and edge-sharing LiO5F octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(4), one O(5), one O(8), and one F(1) atom to form a mixture of corner and edge-sharing LiO5F octahedra. The corner-sharing octahedral tilt angles are 70°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(11), one O(16), one O(17), and one O(8) atom. In the fifth Li site, Li(5) is bonded to one O(1), one O(13), one O(14), one O(18), one O(2), and one F(2) atom to form a mixture of corner and edge-sharing LiO5F octahedra. The corner-sharing octahedral tilt angles are 68°. In the sixth Li site, Li(6) is bonded to one O(1), one O(13), one O(14), one O(2), one O(3), and one F(1) atom to form a mixture of corner and edge-sharing LiO5F octahedra. The corner-sharing octahedral tilt angles are 70°. There are three inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(1), one O(11), one O(15), one O(18), one O(3), one O(4), one O(7), and one O(9) atom. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(13), one O(15), one O(16), one O(6), one O(7), one F(1), and one F(2) atom. In the third Ca site, Ca(3) is bonded in a 7-coordinate geometry to one O(15), one O(17), one O(5), one O(6), one O(9), one F(1), and one F(2) atom. Mn(1) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and one O(17) atom. There are six inequivalent C sites. In the first C site, C(1) is bonded in a trigonal planar geometry to one O(1), one O(15), and one O(8) atom. In the second C site, C(2) is bonded in a trigonal planar geometry to one O(10), one O(13), and one O(7) atom. In the third C site, C(3) is bonded in a trigonal planar geometry to one O(11), one O(14), and one O(9) atom. In the fourth C site, C(4) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(6) atom. In the fifth C site, C(5) is bonded in a trigonal planar geometry to one O(16), one O(18), and one O(4) atom. In the sixth C site, C(6) is bonded in a trigonal planar geometry to one O(17), one O(3), and one O(5) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(5), one Li(6), one Ca(1), and one C(1) atom to form distorted OLi2CaC tetrahedra that share  a cornercorner with one O(8)Li3C tetrahedra,  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, and corners with two equivalent O(2)Li3C tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(5), one Li(6), and one C(4) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(12)Li2MnC tetrahedra,  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, and corners with two equivalent O(1)Li2CaC tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(6), one Ca(1), and one C(6) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ca(1), and one C(5) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Ca(3), and one C(6) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Li(1), one Ca(2), one Ca(3), and one C(4) atom. In the seventh O site, O(7) is bonded to one Li(1), one Ca(1), one Ca(2), and one C(2) atom to form distorted OLiCa2C tetrahedra that share  a cornercorner with one O(1)Li2CaC tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, and  a cornercorner with one O(10)Li2MnC trigonal pyramid. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Li(4), and one C(1) atom to form distorted OLi3C tetrahedra that share  a cornercorner with one O(1)Li2CaC tetrahedra,  a cornercorner with one O(17)LiCaMnC tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, corners with two equivalent O(12)Li2MnC tetrahedra, and  an edgeedge with one O(10)Li2MnC trigonal pyramid. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Ca(1), one Ca(3), and one C(3) atom. In the tenth O site, O(10) is bonded to one Li(2), one Li(4), one Mn(1), and one C(2) atom to form distorted OLi2MnC trigonal pyramids that share  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, corners with two equivalent O(17)LiCaMnC tetrahedra,  an edgeedge with one O(12)Li2MnC tetrahedra, and  an edgeedge with one O(8)Li3C tetrahedra. In the eleventh O site, O(11) is bonded in a 1-coordinate geometry to one Li(3), one Li(4), one Ca(1), and one C(3) atom. In the twelfth O site, O(12) is bonded to one Li(2), one Li(3), one Mn(1), and one C(4) atom to form distorted OLi2MnC tetrahedra that share  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(17)LiCaMnC tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, corners with two equivalent O(8)Li3C tetrahedra, and  an edgeedge with one O(10)Li2MnC trigonal pyramid. In the thirteenth O site, O(13) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Ca(2), and one C(2) atom. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(5), one Li(6), one Mn(1), and one C(3) atom. In the fifteenth O site, O(15) is bonded in a 3-coordinate geometry to one Ca(1), one Ca(2), one Ca(3), and one C(1) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(4), one Ca(2), one Mn(1), and one C(5) atom. In the seventeenth O site, O(17) is bonded to one Li(4), one Ca(3), one Mn(1), and one C(6) atom to form distorted OLiCaMnC tetrahedra that share  a cornercorner with one O(12)Li2MnC tetrahedra,  a cornercorner with one O(8)Li3C tetrahedra,  a cornercorner with one F(1)Li2Ca2 tetrahedra,  a cornercorner with one F(2)Li2Ca2 tetrahedra, and corners with two equivalent O(10)Li2MnC trigonal pyramids. In the eighteenth O site, O(18) is bonded in a 1-coordinate geometry to one Li(1), one Li(5), one Ca(1), and one C(5) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded to one Li(3), one Li(6), one Ca(2), and one Ca(3) atom to form FLi2Ca2 tetrahedra that share  a cornercorner with one O(1)Li2CaC tetrahedra,  a cornercorner with one O(12)Li2MnC tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(8)Li3C tetrahedra,  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one O(17)LiCaMnC tetrahedra, and corners with two equivalent F(2)Li2Ca2 tetrahedra. In the second F site, F(2) is bonded to one Li(2), one Li(5), one Ca(2), and one Ca(3) atom to form FLi2Ca2 tetrahedra that share  a cornercorner with one O(1)Li2CaC tetrahedra,  a cornercorner with one O(12)Li2MnC tetrahedra,  a cornercorner with one O(2)Li3C tetrahedra,  a cornercorner with one O(8)Li3C tetrahedra,  a cornercorner with one O(7)LiCa2C tetrahedra,  a cornercorner with one O(17)LiCaMnC tetrahedra, corners with two equivalent F(1)Li2Ca2 tetrahedra, and  a cornercorner with one O(10)Li2MnC trigonal pyramid. is represented by the CIF card [CIF]
data_Li6Ca3MnC6(O9F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.718
_cell_length_b   7.733
_cell_length_c   8.661
_cell_angle_alpha   64.136
_cell_angle_beta   84.701
_cell_angle_gamma   78.116
_symmetry_Int_Tables_number   1
_cell_volume   396.201
_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  0.517  0.438  0.322  1.0
  Li  Li1  1  0.689  0.049  0.768  1.0
  Li  Li2  1  0.181  0.049  0.786  1.0
  Li  Li3  1  0.024  0.770  0.663  1.0
  Li  Li4  1  0.678  0.840  0.216  1.0
  Li  Li5  1  0.183  0.821  0.228  1.0
  Ca  Ca6  1  0.022  0.383  0.368  1.0
  Ca  Ca7  1  0.847  0.277  0.024  1.0
  Ca  Ca8  1  0.347  0.310  0.968  1.0
  Mn  Mn9  1  0.526  0.756  0.632  1.0
  C  C10  1  0.993  0.685  0.003  1.0
  C  C11  1  0.800  0.051  0.395  1.0
  C  C12  1  0.314  0.058  0.384  1.0
  C  C13  1  0.493  0.687  0.996  1.0
  C  C14  1  0.803  0.441  0.621  1.0
  C  C15  1  0.309  0.456  0.604  1.0
  O  O16  1  0.966  0.704  0.146  1.0
  O  O17  1  0.477  0.708  0.136  1.0
  O  O18  1  0.253  0.524  0.447  1.0
  O  O19  1  0.905  0.265  0.666  1.0
  O  O20  1  0.381  0.273  0.694  1.0
  O  O21  1  0.538  0.511  0.002  1.0
  O  O22  1  0.774  0.243  0.317  1.0
  O  O23  1  0.981  0.836  0.857  1.0
  O  O24  1  0.312  0.235  0.267  1.0
  O  O25  1  0.739  0.966  0.553  1.0
  O  O26  1  0.207  0.031  0.524  1.0
  O  O27  1  0.466  0.837  0.846  1.0
  O  O28  1  0.886  0.953  0.311  1.0
  O  O29  1  0.422  0.911  0.363  1.0
  O  O30  1  0.034  0.508  0.012  1.0
  O  O31  1  0.788  0.522  0.727  1.0
  O  O32  1  0.290  0.575  0.681  1.0
  O  O33  1  0.718  0.539  0.471  1.0
  F  F34  1  0.148  0.093  0.008  1.0
  F  F35  1  0.642  0.098  0.995  1.0
[/CIF]
.