Materials Data on Sr3Li4La5O12 by Materials Project

Abstract

Li4Sr3La5O12 crystallizes in the monoclinic Pm 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 LaO7 pentagonal bipyramids, corners with two equivalent LiO4 tetrahedra, an edgeedge with one LaO7 pentagonal bipyramid, and edges with two equivalent SrO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid, 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 1.96–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LaO7 pentagonal bipyramids, corners with two equivalent LiO4 tetrahedra, edges with two equivalent SrO7 pentagonal bipyramids, and edges with three LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid, corners with two equivalent LiO4 tetrahedra, edges with two equivalent SrO7 pentagonal bipyramids, and edges with four LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.04 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 a cornercorner with one LaO7 pentagonal bipyramid, 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 2.57–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with five LaO7 pentagonal bipyramids, edges with four 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 2.52–2.80 Å. There are five inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, corners with two equivalent LaO7 pentagonal bipyramids, corners with four LiO4 tetrahedra, edges with two equivalent SrO7 pentagonal bipyramids, edges with three LaO7 pentagonal bipyramids, and edges with three LiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.49–2.67 Å. In the second La+2.80+ site, La+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. In the third La+2.80+ site, La+2.80+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one SrO7 pentagonal bipyramid, corners with four LiO4 tetrahedra, edges with two equivalent SrO7 pentagonal bipyramids, edges with four LaO7 pentagonal bipyramids, and edges with three LiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.63 Å. In the fourth La+2.80+ site, La+2.80+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, corners with four equivalent SrO7 pentagonal bipyramids, edges with two equivalent SrO7 pentagonal bipyramids, edges with three LaO7 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 2.51–2.70 Å. In the fifth La+2.80+ site, La+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Sr2+, and three La+2.80+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, one Sr2+, and three La+2.80+ atoms. In the third O2- site, O2- is bonded to one Li1+, four Sr2+, and one La+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4LiLa octahedra. The corner-sharing octahedra tilt angles range from 18–22°. In the fourth O2- site, O2- is bonded to one Li1+, four Sr2+, and one La+2.80+ atom to form a mixture of distorted corner and edge-sharing OSr4LiLa octahedra. The corner-sharing octahedra tilt angles range from 18–22°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, one Sr2+, and three La+2.80+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Sr2+, and three La+2.80+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Sr2+, and three La+2.80+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four La+2.80+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and three La+2.80+ atoms to form a mixture of distorted corner and edge-sharing OSr2LiLa3 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Sr2+, and three La+2.80+ atoms to form a mixture of distorted corner and edge-sharing OSr2LiLa3 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, one Sr2+, and three La+2.80+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and five La+2.80+ atoms.