DOI: 10.17188/1289128
title: Materials Data on Sr3Li3La5O12 by Materials Project

description: Li3Sr3La5O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, edges with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, edges with two equivalent SrO7 pentagonal bipyramids, and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share edges with two equivalent LiO4 tetrahedra and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.97 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with four equivalent LaO7 pentagonal bipyramids, edges with two equivalent LaO7 pentagonal bipyramids, edges with four LiO4 tetrahedra, and faces with two equivalent SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.75 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.68 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.78 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.63 Å. In the fourth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with four LiO4 tetrahedra, and faces with two equivalent LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.49–2.62 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.75 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three La3+ atoms. In the second O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form distorted OSrLa3 tetrahedra that share corners with two equivalent OSrLa3 tetrahedra and edges with two equivalent OSr4LiLa octahedra. In the third O2- site, O2- is bonded to one Li1+, four Sr2+, and one La3+ atom to form distorted OSr4LiLa octahedra that share edges with two equivalent OSr4LiLa octahedra and edges with two equivalent OSrLa3 tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one La3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, one Sr2+, and three La3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Sr2+, and three La3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Sr2+, and three La3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four La3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and three La3+ atoms to form distorted edge-sharing OSr2LiLa3 octahedra. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two equivalent Sr2+, and three La3+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, one Sr2+, and three La3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and five La3+ atoms.