Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the third Li site, Li(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Cr(2), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share corners with two equivalent O(1)Li3Mn2Cr octahedra, corners with four equivalent O(2)Li3Mn2Cr octahedra, edges with two equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(2)Li3Mn2Cr octahedra, edges with four equivalent O(3)Li3MnCr2 octahedra, and edges with four equivalent O(4)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Cr(1), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share corners with two equivalent O(2)Li3Mn2Cr octahedra, corners with four equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(2)Li3Mn2Cr octahedra, edges with four equivalent O(3)Li3MnCr2 octahedra, and edges with four equivalent O(4)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(4)Li3MnCr2 octahedra, edges with two equivalent O(3)Li3MnCr2 octahedra, edges with two equivalent O(4)Li3MnCr2 octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, and edges with four equivalent O(2)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(3)Li3MnCr2 octahedra, edges with two equivalent O(3)Li3MnCr2 octahedra, edges with two equivalent O(4)Li3MnCr2 octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, and edges with four equivalent O(2)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-8°.
Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cr(2)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Li(1)-O(1) bond lengths are 2.31 Å. Both Li(1)-O(3) bond lengths are 2.06 Å. Both Li(1)-O(4) bond lengths are 2.08 Å. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with two equivalent Cr(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Both Li(2)-O(2) bond lengths are 2.31 Å. Both Li(2)-O(3) bond lengths are 2.06 Å. Both Li(2)-O(4) bond lengths are 2.08 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. The Li(3)-O(3) bond length is 2.33 Å. The Li(3)-O(4) bond length is 2.28 Å. There is one shorter (2.06 Å) and one longer (2.07 Å) Li(3)-O(1) bond length. There is one shorter (2.07 Å) and one longer (2.09 Å) Li(3)-O(2) bond length. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-10°. Both Cr(1)-O(2) bond lengths are 2.01 Å. Both Cr(1)-O(3) bond lengths are 2.08 Å. Both Cr(1)-O(4) bond lengths are 2.06 Å. In the second Cr site, Cr(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CrO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-10°. Both Cr(2)-O(1) bond lengths are 2.01 Å. Both Cr(2)-O(3) bond lengths are 2.07 Å. Both Cr(2)-O(4) bond lengths are 2.07 Å. Mn(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. The Mn(1)-O(3) bond length is 2.02 Å. The Mn(1)-O(4) bond length is 1.99 Å. There is one shorter (1.96 Å) and one longer (2.19 Å) Mn(1)-O(1) bond length. There is one shorter (1.96 Å) and one longer (2.17 Å) Mn(1)-O(2) bond length. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(3), one Cr(2), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share corners with two equivalent O(1)Li3Mn2Cr octahedra, corners with four equivalent O(2)Li3Mn2Cr octahedra, edges with two equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(2)Li3Mn2Cr octahedra, edges with four equivalent O(3)Li3MnCr2 octahedra, and edges with four equivalent O(4)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), one Cr(1), and two equivalent Mn(1) atoms to form OLi3Mn2Cr octahedra that share corners with two equivalent O(2)Li3Mn2Cr octahedra, corners with four equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(1)Li3Mn2Cr octahedra, edges with two equivalent O(2)Li3Mn2Cr octahedra, edges with four equivalent O(3)Li3MnCr2 octahedra, and edges with four equivalent O(4)Li3MnCr2 octahedra. The corner-sharing octahedral tilt angles range from 3-10°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(4)Li3MnCr2 octahedra, edges with two equivalent O(3)Li3MnCr2 octahedra, edges with two equivalent O(4)Li3MnCr2 octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, and edges with four equivalent O(2)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-8°. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), one Cr(1), one Cr(2), and one Mn(1) atom to form OLi3MnCr2 octahedra that share corners with six equivalent O(3)Li3MnCr2 octahedra, edges with two equivalent O(3)Li3MnCr2 octahedra, edges with two equivalent O(4)Li3MnCr2 octahedra, edges with four equivalent O(1)Li3Mn2Cr octahedra, and edges with four equivalent O(2)Li3Mn2Cr octahedra. The corner-sharing octahedral tilt angles range from 0-8°.