DOI: 10.17188/1292323
title: Materials Data on Sr3Li3La5O12 by Materials Project

description: Li3Sr3La5O12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LaO7 pentagonal bipyramids, corners with two LiO4 tetrahedra, and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LaO7 pentagonal bipyramids, corners with two equivalent LiO4 tetrahedra, and an edgeedge with one LaO7 pentagonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the third 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 LiO4 tetrahedra, and edges with two LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.94–2.11 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, and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LaO7 pentagonal bipyramids, a cornercorner with one LiO4 tetrahedra, and edges with two LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LaO7 pentagonal bipyramid and edges with two equivalent LaO7 pentagonal bipyramids. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. There are six inequivalent Sr2+ sites. In the first 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 2.55–2.77 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 2.55–2.78 Å. In the third 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 2.51–2.80 Å. In the fourth 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 2.52–2.80 Å. In the fifth 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 2.56–2.80 Å. In the sixth 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 2.49–2.85 Å. There are ten inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share a cornercorner with one LaO7 pentagonal bipyramid, corners with four LiO4 tetrahedra, edges with two LaO7 pentagonal bipyramids, and edges with two LiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.44–2.63 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with four LiO4 tetrahedra, edges with three LaO7 pentagonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.64 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 2.40–2.76 Å. In the fourth 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 2.43–2.73 Å. In the fifth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LiO4 tetrahedra, edges with three LaO7 pentagonal bipyramids, and edges with three LiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.39–2.62 Å. In the sixth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with three LiO4 tetrahedra, edges with two equivalent LaO7 pentagonal bipyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.45–2.58 Å. In the seventh 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 2.43–2.81 Å. In the eighth La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent LaO7 pentagonal bipyramids, edges with three LaO7 pentagonal bipyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.41–2.68 Å. In the ninth 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 2.38–2.67 Å. In the tenth 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 2.41–2.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sr2+, and three La3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Sr2+, and three La3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Li1+, one Sr2+, and three La3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, one Sr2+, and three La3+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, four Sr2+, and one La3+ atom to form distorted OSr4LiLa octahedra that share a cornercorner with one OLa5 trigonal bipyramid and edges with two OSr4LiLa octahedra. In the sixth O2- site, O2- is bonded to one Li1+, four Sr2+, and one La3+ atom to form distorted OSr4LiLa octahedra that share a cornercorner with one OSrLa3 tetrahedra, corners with two equivalent OLa5 trigonal bipyramids, and edges with two equivalent OSr4LiLa octahedra. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one La3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, four Sr2+, and one La3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Sr2+, and three La3+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, one Sr2+, and three La3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sr2+, and three La3+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent Sr2+, and three La3+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Sr2+, and three La3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Sr2+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OSr2La3 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and four La3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four La3+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two equivalent Sr2+, and three La3+ atoms. In the eighteenth O2- site, O2- is bonded to two Sr2+ and three La3+ atoms to form distorted OSr2La3 trigonal bipyramids that share corners with two equivalent OSr2La3 square pyramids, a cornercorner with one OSrLa3 tetrahedra, corners with two OLa5 trigonal bipyramids, and edges with two OLa5 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, two Sr2+, and three La3+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Sr2+ and three La3+ atoms to form distorted OSr2La3 square pyramids that share corners with six OLa5 trigonal bipyramids and an edgeedge with one OSr2La3 trigonal bipyramid. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Sr2+, and three La3+ atoms. In the twenty-second O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form distorted OSrLa3 tetrahedra that share a cornercorner with one OSr4LiLa octahedra and corners with six OLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 40°. In the twenty-third O2- site, O2- is bonded to five La3+ atoms to form distorted OLa5 trigonal bipyramids that share corners with two OSr4LiLa octahedra, a cornercorner with one OSr2La3 square pyramid, corners with two equivalent OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, and edges with two OLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and five La3+ atoms.