DOI: 10.17188/1290855
title: Materials Data on Sr3La4O9 by Materials Project

description: La4Sr3O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three 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 2.52–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one LaO7 pentagonal bipyramid, corners with three equivalent SrO7 pentagonal bipyramids, corners with three LaO6 pentagonal pyramids, an edgeedge with one SrO7 pentagonal bipyramid, edges with two equivalent LaO7 pentagonal bipyramids, and edges with five LaO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.48–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one LaO7 pentagonal bipyramid, corners with three equivalent SrO7 pentagonal bipyramids, corners with three LaO6 pentagonal pyramids, an edgeedge with one SrO7 pentagonal bipyramid, an edgeedge with one LaO7 pentagonal bipyramid, edges with five LaO6 pentagonal pyramids, and a faceface with one LaO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.52–2.86 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with two equivalent LaO7 pentagonal bipyramids, corners with three SrO7 pentagonal bipyramids, a cornercorner with one LaO6 pentagonal pyramid, an edgeedge with one LaO7 pentagonal bipyramid, edges with three SrO7 pentagonal bipyramids, and edges with four LaO6 pentagonal pyramids. There are a spread of La–O bond distances ranging from 2.33–2.59 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two SrO7 pentagonal bipyramids, corners with four LaO6 pentagonal pyramids, edges with three SrO7 pentagonal bipyramids, edges with four LaO6 pentagonal pyramids, and a faceface with one SrO7 pentagonal bipyramid. There are a spread of La–O bond distances ranging from 2.32–2.78 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with three SrO7 pentagonal bipyramids, a cornercorner with one LaO6 pentagonal pyramid, edges with two equivalent LaO7 pentagonal bipyramids, edges with three SrO7 pentagonal bipyramids, and edges with four LaO6 pentagonal pyramids. There are a spread of La–O bond distances ranging from 2.32–2.58 Å. In the fourth La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 pentagonal pyramids that share corners with two equivalent LaO7 pentagonal bipyramids, corners with two LaO6 pentagonal pyramids, an edgeedge with one LaO7 pentagonal bipyramid, edges with four SrO7 pentagonal bipyramids, and edges with four LaO6 pentagonal pyramids. There are a spread of La–O bond distances ranging from 2.37–2.52 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and three La3+ atoms to form OSr3La3 octahedra that share corners with two equivalent OSr2La4 octahedra, corners with twelve OSr2La3 trigonal bipyramids, a cornercorner with one OSr3La trigonal pyramid, edges with five OSr3La2 trigonal bipyramids, an edgeedge with one OSr3La trigonal pyramid, a faceface with one OSr2La4 octahedra, and a faceface with one OSr2La3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–35°. In the second O2- site, O2- is bonded to two Sr2+ and four La3+ atoms to form OSr2La4 octahedra that share corners with two equivalent OSr3La3 octahedra, corners with twelve OSr2La3 trigonal bipyramids, a cornercorner with one OSr3La trigonal pyramid, edges with five OSr2La3 trigonal bipyramids, an edgeedge with one OSr3La trigonal pyramid, a faceface with one OSr3La3 octahedra, and a faceface with one OSrLa4 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–35°. In the third O2- site, O2- is bonded to two Sr2+ and three La3+ atoms to form distorted OSr2La3 trigonal bipyramids that share corners with four OSr3La3 octahedra, corners with eight OSr3La2 trigonal bipyramids, corners with two equivalent OSr3La trigonal pyramids, an edgeedge with one OSr2La4 octahedra, edges with four OSr3La2 trigonal bipyramids, and a faceface with one OSr3La3 octahedra. The corner-sharing octahedra tilt angles range from 29–48°. In the fourth O2- site, O2- is bonded to three Sr2+ and two La3+ atoms to form distorted OSr3La2 trigonal bipyramids that share corners with four OSr3La3 octahedra, corners with five OSr2La3 trigonal bipyramids, corners with two equivalent OSr3La trigonal pyramids, edges with two OSr3La3 octahedra, edges with six OSr2La3 trigonal bipyramids, and an edgeedge with one OSr3La trigonal pyramid. The corner-sharing octahedra tilt angles range from 43–66°. In the fifth O2- site, O2- is bonded to two Sr2+ and three La3+ atoms to form distorted OSr2La3 trigonal bipyramids that share corners with four OSr3La3 octahedra, corners with seven OSr2La3 trigonal bipyramids, a cornercorner with one OSr3La trigonal pyramid, edges with two OSr3La3 octahedra, edges with five OSr2La3 trigonal bipyramids, and an edgeedge with one OSr3La trigonal pyramid. The corner-sharing octahedra tilt angles range from 33–67°. In the sixth O2- site, O2- is bonded to one Sr2+ and four La3+ atoms to form distorted OSrLa4 trigonal bipyramids that share corners with four OSr3La3 octahedra, corners with eight OSr2La3 trigonal bipyramids, corners with two equivalent OSr3La trigonal pyramids, an edgeedge with one OSr3La3 octahedra, edges with four OSr3La2 trigonal bipyramids, and a faceface with one OSr2La4 octahedra. The corner-sharing octahedra tilt angles range from 29–50°. In the seventh O2- site, O2- is bonded to three Sr2+ and two La3+ atoms to form distorted OSr3La2 trigonal bipyramids that share corners with four OSr3La3 octahedra, corners with five OSr2La3 trigonal bipyramids, corners with two equivalent OSr3La trigonal pyramids, edges with two OSr3La3 octahedra, edges with six OSr2La3 trigonal bipyramids, and an edgeedge with one OSr3La trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–63°. In the eighth O2- site, O2- is bonded to three Sr2+ and one La3+ atom to form OSr3La trigonal pyramids that share corners with two OSr3La3 octahedra, corners with ten OSr2La3 trigonal bipyramids, edges with two OSr3La3 octahedra, and edges with four OSr3La2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°. In the ninth O2- site, O2- is bonded to two Sr2+ and three La3+ atoms to form distorted OSr2La3 trigonal bipyramids that share corners with four OSr3La3 octahedra, corners with seven OSr2La3 trigonal bipyramids, a cornercorner with one OSr3La trigonal pyramid, edges with two OSr3La3 octahedra, edges with five OSr2La3 trigonal bipyramids, and an edgeedge with one OSr3La trigonal pyramid. The corner-sharing octahedra tilt angles range from 37–65°.