Materials Data on Li7(SnO3)4 by Materials Project

Abstract

Li7(SnO3)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.20–2.25 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with four SnO6 octahedra, edges with four SnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.03–2.31 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are four shorter (2.09 Å) and two longer (2.13 Å) Sn–O bond lengths. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent SnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Li and two Sn atoms to form OLi4Sn2 octahedra that share corners with three OLi4Sn2 octahedra, corners with three OLi3Sn2 square pyramids, edges with nine OLi4Sn2 octahedra, and edges with three OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the second O site, O is bonded to three Li and two Sn atoms to form OLi3Sn2 square pyramids that share corners with three OLi4Sn2 octahedra, corners with six OLi3Sn2 square pyramids, edges with three OLi4Sn2 octahedra, and edges with five OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 6–14°. In the third O site, O is bonded to four Li and two Sn atoms to form OLi4Sn2 octahedra that share corners with three OLi4Sn2 octahedra, corners with three OLi3Sn2 square pyramids, edges with nine OLi4Sn2 octahedra, and edges with three OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O site, O is bonded to three Li and two Sn atoms to form OLi3Sn2 square pyramids that share corners with three OLi4Sn2 octahedra, corners with six OLi3Sn2 square pyramids, edges with three OLi4Sn2 octahedra, and edges with five OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 5–14°. In the fifth O site, O is bonded to four Li and two Sn atoms to form OLi4Sn2 octahedra that share corners with three OLi4Sn2 octahedra, corners with three OLi3Sn2 square pyramids, edges with nine OLi4Sn2 octahedra, and edges with three OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to three Li and two Sn atoms to form OLi3Sn2 square pyramids that share corners with three OLi4Sn2 octahedra, corners with six OLi3Sn2 square pyramids, edges with three OLi4Sn2 octahedra, and edges with five OLi3Sn2 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°.