DOI: 10.17188/1304467
title: Materials Data on Li4Mn3Cr3(SnO8)2 by Materials Project

description: Li4Cr3Mn3(SnO8)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four CrO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.81–1.95 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent SnO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Li–O bond distances ranging from 1.80–1.96 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra, corners with four MnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. There are two inequivalent Cr+4.67+ sites. In the first Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr+4.67+ site, Cr+4.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Mn–O bond distances ranging from 1.95–2.06 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one MnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sn–O bond distances ranging from 2.07–2.17 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Sn–O bond distances ranging from 2.04–2.18 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Mn2+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr+4.67+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with two equivalent OLiMnCr2 tetrahedra, a cornercorner with one OLiMn2Cr trigonal pyramid, and an edgeedge with one OLiMnCr2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr+4.67+, and one Mn2+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with five OLiMnCr2 tetrahedra and an edgeedge with one OLiCr2Sn tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr+4.67+, and one Mn2+ atom to form distorted OLiMnCr2 tetrahedra that share corners with two equivalent OLiCr2Sn tetrahedra and corners with three equivalent OLiMnCr2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Mn2+ atoms to form distorted OLiMn2Cr tetrahedra that share corners with four OLiMnCrSn tetrahedra and corners with three equivalent OLiMn2Cr trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Mn2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr+4.67+, one Mn2+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cr+4.67+, one Mn2+, and one Sn4+ atom. The O–Cr bond length is 2.03 Å. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cr+4.67+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn2+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Mn2+, and one Sn4+ atom to form distorted OLiMnCrSn tetrahedra that share corners with three OLiMn2Cr tetrahedra, a cornercorner with one OLiMnCr2 trigonal pyramid, an edgeedge with one OLiMnCrSn tetrahedra, and an edgeedge with one OLiMn2Cr trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, one Mn2+, and one Sn4+ atom to form distorted OLiMnCrSn tetrahedra that share corners with three OLiMn2Cr tetrahedra, a cornercorner with one OLiMnCr2 trigonal pyramid, an edgeedge with one OLiMnCrSn tetrahedra, and an edgeedge with one OLiMn2Cr trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, one Cr+4.67+, and two Mn2+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with four OLiCr2Sn tetrahedra and edges with two OLiMnCrSn tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Mn2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.67+, one Mn2+, and one Sn4+ atom. The O–Cr bond length is 2.05 Å.