DOI: 10.17188/1286201
title: Materials Data on Sr3La4O9 by Materials Project

description: La4Sr3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one LaO5 square pyramid and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.40–2.65 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.57 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.94 Å. In the sixth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one LaO5 square pyramid, corners with two LaO5 trigonal bipyramids, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.36–2.81 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one LaO5 square pyramid, an edgeedge with one SrO5 trigonal bipyramid, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.34–2.52 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.88 Å. In the third La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.20–2.64 Å. In the fourth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, an edgeedge with one LaO5 square pyramid, and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.24–2.45 Å. In the fifth La3+ site, La3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.21–3.05 Å. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.81 Å. In the seventh La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 square pyramids that share a cornercorner with one LaO5 trigonal bipyramid, corners with two SrO5 trigonal bipyramids, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.26–2.65 Å. In the eighth La3+ site, La3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.23–2.38 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to three Sr2+ and one La3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two La3+ atoms. In the fourth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share corners with four OSrLa3 tetrahedra, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La2 tetrahedra, and an edgeedge with one OSrLa3 trigonal pyramid. In the fifth O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form distorted OSrLa3 trigonal pyramids that share corners with three OSr2La2 tetrahedra, edges with two OSr2La2 tetrahedra, and an edgeedge with one OSr2La3 trigonal bipyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two La3+ atoms. 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 three OSrLa3 tetrahedra, an edgeedge with one OSr2La2 tetrahedra, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sr2+ and two La3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four La3+ atoms. In the tenth O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form distorted OSrLa3 tetrahedra that share a cornercorner with one OSr2La2 tetrahedra, corners with two OSr3La2 trigonal bipyramids, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La2 tetrahedra, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSrLa3 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ atoms. In the twelfth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with four OSr2La2 tetrahedra and edges with two OSr3La2 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share a cornercorner with one OSr3La2 trigonal bipyramid, a cornercorner with one OSrLa3 trigonal pyramid, and edges with three OSr2La2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share corners with two equivalent OSr2La2 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, corners with three OSrLa3 trigonal pyramids, and edges with two OSr2La2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three La3+ atoms. In the sixteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share a cornercorner with one OSr2La2 tetrahedra, corners with two OSr3La2 trigonal bipyramids, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La2 tetrahedra, and an edgeedge with one OSr3La2 trigonal bipyramid. In the seventeenth O2- site, O2- is bonded to two Sr2+ and three La3+ atoms to form distorted OSr2La3 trigonal bipyramids that share corners with three OSrLa3 tetrahedra, an edgeedge with one OSrLa3 tetrahedra, an edgeedge with one OSr3La2 trigonal bipyramid, and edges with two OSrLa3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+ and two La3+ atoms.