DOI: 10.17188/1303048
title: Materials Data on Li4Mn2Cr3Sn3O16 by Materials Project

description: Li4Cr3Mn2Sn3O16 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 MnO6 octahedra, corners with four SnO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 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 SnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Li–O bond distances ranging from 1.76–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There are a spread of Li–O bond distances ranging from 1.81–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four CrO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 2.00–2.12 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. There are two 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 four CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.97–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. There are three 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 MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 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 LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn2+, and two Sn4+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with two equivalent OLiCrSn2 tetrahedra, corners with three OLiMnCrSn trigonal pyramids, and edges with two OLiMnCrSn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, and two Sn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Cr4+, and two Sn4+ atoms to form distorted OLiCrSn2 tetrahedra that share corners with two equivalent OLiMnSn2 tetrahedra and corners with four OLiMnCrSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with two equivalent OLiMnCr2 tetrahedra and corners with three equivalent OLiCr2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom to form distorted OLiMnCrSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnCrSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnCrSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom to form distorted OLiMnCrSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnCrSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnCrSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn2+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Sn4+ atom to form distorted OLiCr2Sn trigonal pyramids that share corners with four OLiMnSn2 tetrahedra, corners with two OLiMnCrSn trigonal pyramids, and an edgeedge with one OLiMnCr2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Mn2+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr4+, one Mn2+, and one Sn4+ atom.