The crystal structure described by Li4CrMnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, and edges with three equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Li site, Li(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Cr(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fourth Li site, Li(4) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fifth Li site, Li(5) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the seventh Li site, Li(7) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the eighth Li site, Li(8) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the ninth Li site, Li(9) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with three equivalent Li(9)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Cr site, Cr(2) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third Cr site, Cr(3) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with three equivalent Li(9)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Mn site, Mn(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the third Mn site, Mn(3) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Li(7), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), one Li(6), one Li(8), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), one Li(7), one Cr(3), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(6), one Li(8), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Li(7), one Cr(3), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the sixth O site, O(6) is bonded to one Li(1), one Li(5), one Li(6), one Li(8), one Cr(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(7), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(7), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Li(6), one Li(8), one Cr(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the tenth O site, O(10) is bonded to one Li(1), one Li(6), one Li(8), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Li(4), one Li(7), one Cr(3), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(5), one Li(6), one Li(8), one Cr(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li4MnCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.005
_cell_length_b   5.005
_cell_length_c   19.292
_cell_angle_alpha   87.174
_cell_angle_beta   87.174
_cell_angle_gamma   119.473
_symmetry_Int_Tables_number   1
_cell_volume   418.744
_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  0.500  0.750  0.125  1.0
  Li  Li1  1  0.377  0.623  0.500  1.0
  Li  Li2  1  0.409  0.338  0.375  1.0
  Li  Li3  1  0.001  0.250  0.625  1.0
  Li  Li4  1  0.872  0.128  0.000  1.0
  Li  Li5  1  0.750  0.999  0.375  1.0
  Li  Li6  1  0.903  0.830  0.875  1.0
  Li  Li7  1  0.250  0.500  0.875  1.0
  Li  Li8  1  0.336  0.909  0.625  1.0
  Li  Li9  1  0.170  0.097  0.125  1.0
  Li  Li10  1  0.831  0.403  0.125  1.0
  Li  Li11  1  0.662  0.591  0.625  1.0
  Li  Li12  1  0.091  0.664  0.375  1.0
  Li  Li13  1  0.128  0.373  0.250  1.0
  Li  Li14  1  0.597  0.169  0.875  1.0
  Li  Li15  1  0.627  0.872  0.750  1.0
  Mn  Mn16  1  0.458  0.043  0.250  1.0
  Mn  Mn17  1  0.957  0.542  0.750  1.0
  Mn  Mn18  1  0.708  0.292  0.500  1.0
  Mn  Mn19  1  0.542  0.458  0.000  1.0
  Cr  Cr20  1  0.796  0.705  0.250  1.0
  Cr  Cr21  1  0.295  0.204  0.750  1.0
  Cr  Cr22  1  0.204  0.796  0.000  1.0
  Cr  Cr23  1  0.045  0.955  0.500  1.0
  O  O24  1  0.464  0.715  0.307  1.0
  O  O25  1  0.785  0.035  0.193  1.0
  O  O26  1  0.965  0.215  0.807  1.0
  O  O27  1  0.361  0.252  0.557  1.0
  O  O28  1  0.497  0.389  0.193  1.0
  O  O29  1  0.285  0.536  0.693  1.0
  O  O30  1  0.394  0.005  0.444  1.0
  O  O31  1  0.857  0.745  0.056  1.0
  O  O32  1  0.997  0.889  0.693  1.0
  O  O33  1  0.748  0.639  0.443  1.0
  O  O34  1  0.745  0.357  0.306  1.0
  O  O35  1  0.889  0.497  0.943  1.0
  O  O36  1  0.111  0.003  0.307  1.0
  O  O37  1  0.255  0.143  0.944  1.0
  O  O38  1  0.245  0.857  0.806  1.0
  O  O39  1  0.995  0.607  0.556  1.0
  O  O40  1  0.143  0.755  0.194  1.0
  O  O41  1  0.611  0.503  0.807  1.0
  O  O42  1  0.714  0.965  0.557  1.0
  O  O43  1  0.503  0.111  0.057  1.0
  O  O44  1  0.643  0.255  0.694  1.0
  O  O45  1  0.035  0.286  0.443  1.0
  O  O46  1  0.215  0.464  0.057  1.0
  O  O47  1  0.536  0.785  0.943  1.0
[/CIF]
.
The crystal structure described by Li4CrMnO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are nine inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with three equivalent Li(6)O6 octahedra, and edges with three equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Li site, Li(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Cr(3)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. In the third Li site, Li(3) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with three equivalent Li(4)O6 octahedra, and edges with three equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the fourth Li site, Li(4) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(7)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fifth Li site, Li(5) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Cr(2)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the sixth Li site, Li(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(8)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the seventh Li site, Li(7) is bonded to one O(1), one O(11), one O(3), one O(5), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(3)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the eighth Li site, Li(8) is bonded to one O(10), one O(12), one O(2), one O(4), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Li(5)O6 octahedra,  a cornercorner with one Li(9)O6 octahedra,  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Mn(1)O6 octahedra,  a cornercorner with one Mn(3)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(9)O6 octahedra,  an edgeedge with one Cr(1)O6 octahedra,  an edgeedge with one Cr(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the ninth Li site, Li(9) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(8) atom to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are three inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with three equivalent Li(9)O6 octahedra, and edges with three equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Cr site, Cr(2) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. In the third Cr site, Cr(3) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(5) atoms to form CrO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(10), one O(2), one O(4), one O(7), and one O(8) atom to form MnO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Li(4)O6 octahedra,  a cornercorner with one Li(6)O6 octahedra,  a cornercorner with one Li(7)O6 octahedra,  a cornercorner with one Li(8)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Li(7)O6 octahedra,  an edgeedge with one Li(8)O6 octahedra, edges with three equivalent Li(9)O6 octahedra, and edges with three equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the second Mn site, Mn(2) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(7)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(7)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Cr(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the third Mn site, Mn(3) is bonded to two equivalent O(12), two equivalent O(6), and two equivalent O(9) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Li(8)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Li(8)O6 octahedra, edges with three equivalent Li(5)O6 octahedra, and edges with three equivalent Cr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one Li(7), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the second O site, O(2) is bonded to one Li(1), one Li(6), one Li(8), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(4), one Li(7), one Cr(3), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the fourth O site, O(4) is bonded to one Li(1), one Li(6), one Li(8), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Li(4), one Li(7), one Cr(3), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the sixth O site, O(6) is bonded to one Li(1), one Li(5), one Li(6), one Li(8), one Cr(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the seventh O site, O(7) is bonded to one Li(3), one Li(4), one Li(7), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(7), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 1-9°. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Li(6), one Li(8), one Cr(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the tenth O site, O(10) is bonded to one Li(1), one Li(6), one Li(8), one Li(9), one Cr(1), and one Mn(1) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-9°. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Li(4), one Li(7), one Cr(3), and one Mn(2) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the twelfth O site, O(12) is bonded to one Li(1), one Li(5), one Li(6), one Li(8), one Cr(2), and one Mn(3) atom to form a mixture of corner and edge-sharing OLi4MnCr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. is represented by the CIF file [CIF]
data_Li4MnCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.005
_cell_length_b   5.005
_cell_length_c   19.292
_cell_angle_alpha   87.174
_cell_angle_beta   87.174
_cell_angle_gamma   119.473
_symmetry_Int_Tables_number   1
_cell_volume   418.744
_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  0.500  0.750  0.125  1.0
  Li  Li1  1  0.377  0.623  0.500  1.0
  Li  Li2  1  0.409  0.338  0.375  1.0
  Li  Li3  1  0.001  0.250  0.625  1.0
  Li  Li4  1  0.872  0.128  0.000  1.0
  Li  Li5  1  0.750  0.999  0.375  1.0
  Li  Li6  1  0.903  0.830  0.875  1.0
  Li  Li7  1  0.250  0.500  0.875  1.0
  Li  Li8  1  0.336  0.909  0.625  1.0
  Li  Li9  1  0.170  0.097  0.125  1.0
  Li  Li10  1  0.831  0.403  0.125  1.0
  Li  Li11  1  0.662  0.591  0.625  1.0
  Li  Li12  1  0.091  0.664  0.375  1.0
  Li  Li13  1  0.128  0.373  0.250  1.0
  Li  Li14  1  0.597  0.169  0.875  1.0
  Li  Li15  1  0.627  0.872  0.750  1.0
  Mn  Mn16  1  0.458  0.043  0.250  1.0
  Mn  Mn17  1  0.957  0.542  0.750  1.0
  Mn  Mn18  1  0.708  0.292  0.500  1.0
  Mn  Mn19  1  0.542  0.458  0.000  1.0
  Cr  Cr20  1  0.796  0.705  0.250  1.0
  Cr  Cr21  1  0.295  0.204  0.750  1.0
  Cr  Cr22  1  0.204  0.796  0.000  1.0
  Cr  Cr23  1  0.045  0.955  0.500  1.0
  O  O24  1  0.464  0.715  0.307  1.0
  O  O25  1  0.785  0.035  0.193  1.0
  O  O26  1  0.965  0.215  0.807  1.0
  O  O27  1  0.361  0.252  0.557  1.0
  O  O28  1  0.497  0.389  0.193  1.0
  O  O29  1  0.285  0.536  0.693  1.0
  O  O30  1  0.394  0.005  0.444  1.0
  O  O31  1  0.857  0.745  0.056  1.0
  O  O32  1  0.997  0.889  0.693  1.0
  O  O33  1  0.748  0.639  0.443  1.0
  O  O34  1  0.745  0.357  0.306  1.0
  O  O35  1  0.889  0.497  0.943  1.0
  O  O36  1  0.111  0.003  0.307  1.0
  O  O37  1  0.255  0.143  0.944  1.0
  O  O38  1  0.245  0.857  0.806  1.0
  O  O39  1  0.995  0.607  0.556  1.0
  O  O40  1  0.143  0.755  0.194  1.0
  O  O41  1  0.611  0.503  0.807  1.0
  O  O42  1  0.714  0.965  0.557  1.0
  O  O43  1  0.503  0.111  0.057  1.0
  O  O44  1  0.643  0.255  0.694  1.0
  O  O45  1  0.035  0.286  0.443  1.0
  O  O46  1  0.215  0.464  0.057  1.0
  O  O47  1  0.536  0.785  0.943  1.0
[/CIF]
.