LiCrSi2O6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, and  an edgeedge with one Si(3)O4 tetrahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-48°. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-56°. In the third Si site, Si(3) is bonded to one O(4), one O(6), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(1), and one Si(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Cr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(1), one Si(1), and one Si(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cr(2), and one Si(1) atom to form distorted corner-sharing OLi2CrSi tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Cr(2), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Cr(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom.
LiCrSi2O6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(9) atom. The Li(1)-O(1) bond length is 2.08 Å. The Li(1)-O(2) bond length is 2.60 Å. The Li(1)-O(3) bond length is 2.65 Å. The Li(1)-O(5) bond length is 1.99 Å. The Li(1)-O(6) bond length is 2.40 Å. The Li(1)-O(9) bond length is 2.14 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(5), two equivalent O(7), and two equivalent O(8) atoms. Both Li(2)-O(5) bond lengths are 2.42 Å. Both Li(2)-O(7) bond lengths are 2.57 Å. Both Li(2)-O(8) bond lengths are 2.01 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one O(1), one O(2), one O(4), one O(6), one O(7), and one O(8) atom to form CrO6 octahedra that share  a cornercorner with one Si(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Cr(2)O6 octahedra, and  an edgeedge with one Si(3)O4 tetrahedra. The Cr(1)-O(1) bond length is 1.96 Å. The Cr(1)-O(2) bond length is 1.95 Å. The Cr(1)-O(4) bond length is 2.11 Å. The Cr(1)-O(6) bond length is 2.12 Å. The Cr(1)-O(7) bond length is 2.02 Å. The Cr(1)-O(8) bond length is 2.06 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms to form CrO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Cr(1)O6 octahedra. Both Cr(2)-O(5) bond lengths are 2.02 Å. Both Cr(2)-O(6) bond lengths are 2.04 Å. Both Cr(2)-O(7) bond lengths are 2.03 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 40-48°. The Si(1)-O(2) bond length is 1.61 Å. The Si(1)-O(3) bond length is 1.63 Å. The Si(1)-O(4) bond length is 1.69 Å. The Si(1)-O(5) bond length is 1.63 Å. In the second Si site, Si(2) is bonded to one O(1), one O(3), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(2)O6 octahedra, corners with two equivalent Cr(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra, and  a cornercorner with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-56°. The Si(2)-O(1) bond length is 1.60 Å. The Si(2)-O(3) bond length is 1.61 Å. The Si(2)-O(7) bond length is 1.65 Å. The Si(2)-O(9) bond length is 1.68 Å. In the third Si site, Si(3) is bonded to one O(4), one O(6), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Cr(1)O6 octahedra,  a cornercorner with one Cr(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-63°. The Si(3)-O(4) bond length is 1.69 Å. The Si(3)-O(6) bond length is 1.64 Å. The Si(3)-O(8) bond length is 1.61 Å. The Si(3)-O(9) bond length is 1.66 Å. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Cr(1), and one Si(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(1), one Cr(1), and one Si(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Li(1), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Cr(1), one Si(1), and one Si(3) atom. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Cr(2), and one Si(1) atom to form distorted corner-sharing OLi2CrSi tetrahedra. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), one Cr(2), and one Si(3) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(2), one Cr(1), one Cr(2), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(2), one Cr(1), and one Si(3) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom.