Materials Data on Li4Cr3Sn5O16 by Materials Project

Abstract

Li4Cr3Sn5O16 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 five CrO6 octahedra and corners with seven SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.12 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 five SnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.82–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. There are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four LiO4 tetrahedra, and edges with five SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 2.02–2.09 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with three SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 2.03–2.09 Å. There are four 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 SnO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sn–O bond distances ranging from 2.07–2.25 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Sn–O bond distances ranging from 2.15–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+2.67+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Sn4+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr+2.67+, and two equivalent Sn4+ atoms to form distorted OLiCrSn2 trigonal pyramids that share corners with four OLiCr2Sn tetrahedra and edges with two equivalent OLiCrSn2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr+2.67+, and two equivalent Sn4+ atoms to form distorted corner-sharing OLiCrSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom to form distorted corner-sharing OLiCr2Sn tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Cr+2.67+, and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OLiCrSn2 tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.67+, and two Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+2.67+, and two Sn4+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Cr+2.67+, and one Sn4+ atom to form distorted OLiCr2Sn tetrahedra that share corners with two equivalent OLiCr2Sn tetrahedra and a cornercorner with one OLiCrSn2 trigonal pyramid.