Materials Data on Sr3La4O9 by Materials Project

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 LaO6 octahedra, a cornercorner with one LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, corners with two equivalent LaO4 trigonal pyramids, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 81°. There are a spread of Sr–O bond distances ranging from 2.42–2.67 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 2.48–3.06 Å. In the third 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 2.42–3.16 Å. In the fourth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with two equivalent LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, corners with two LaO5 trigonal bipyramids, a cornercorner with one LaO4 trigonal pyramid, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sr–O bond distances ranging from 2.43–2.75 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 2.39–3.13 Å. In the sixth 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 2.34–2.82 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 LaO6 octahedra, a cornercorner with one LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO4 trigonal pyramid, an edgeedge with one SrO5 trigonal bipyramid, and an edgeedge with one LaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of La–O bond distances ranging from 2.31–2.56 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.29–3.10 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 LaO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, 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 2.24–2.52 Å. In the fourth La3+ site, La3+ is bonded to five O2- atoms to form LaO5 trigonal bipyramids that share a cornercorner with one LaO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.29–2.42 Å. In the fifth La3+ site, La3+ is bonded to four O2- atoms to form LaO4 trigonal pyramids that share a cornercorner with one LaO6 octahedra, a cornercorner with one LaO5 trigonal bipyramid, corners with three SrO5 trigonal bipyramids, and an edgeedge with one LaO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of La–O bond distances ranging from 2.23–2.42 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 2.35–3.05 Å. In the seventh La3+ site, La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share a cornercorner with one LaO5 trigonal bipyramid, corners with two SrO5 trigonal bipyramids, a cornercorner with one LaO4 trigonal pyramid, and an edgeedge with one LaO5 trigonal bipyramid. There are a spread of La–O bond distances ranging from 2.31–2.63 Å. In the eighth La3+ site, La3+ is bonded to four O2- atoms to form distorted LaO4 tetrahedra that share corners with three SrO5 trigonal bipyramids, corners with three LaO5 trigonal bipyramids, and an edgeedge with one LaO4 trigonal pyramid. There are a spread of La–O bond distances ranging from 2.19–2.37 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 see-saw-like geometry to two Sr2+ and two La3+ atoms. In the third O2- site, O2- is bonded to two Sr2+ and three La3+ atoms to form OSr2La3 trigonal bipyramids that share corners with two OSrLa3 tetrahedra, corners with three OSr2La2 trigonal pyramids, an edgeedge with one OSrLa3 tetrahedra, and edges with two OSr2La2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with five OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, corners with two OSr2La2 trigonal pyramids, and an edgeedge with one OSr2La2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three La3+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with four OSrLa3 tetrahedra, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two La3+ atoms. In the eighth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with two OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, a cornercorner with one OSr2La2 trigonal pyramid, and an edgeedge with one OSrLa3 tetrahedra. In the ninth O2- site, O2- is bonded to one Sr2+ and three La3+ atoms to form OSrLa3 tetrahedra that share corners with two OSr2La2 tetrahedra, corners with four OSr2La2 trigonal pyramids, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. 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 OSr2La3 trigonal bipyramid, corners with five OSr2La2 trigonal pyramids, and an edgeedge with one OSr2La2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, a cornercorner with one OSr2La2 trigonal pyramid, an edgeedge with one OSr2La3 trigonal bipyramid, and an edgeedge with one OSr2La2 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 trigonal pyramids that share corners with two equivalent OSrLa3 tetrahedra, a cornercorner with one OSr2La2 trigonal pyramid, edges with two OSr2La2 tetrahedra, and an edgeedge with one OSr2La2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form distorted OSr2La2 tetrahedra that share a cornercorner with one OSrLa3 tetrahedra, corners with five OSr2La2 trigonal pyramids, an edgeedge with one OSrLa3 tetrahedra, and an edgeedge with one OSr2La2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and three La3+ atoms. In the sixteenth O2- site, O2- is bonded to two Sr2+ and two La3+ atoms to form OSr2La2 tetrahedra that share a cornercorner with one OSrLa3 tetrahedra, a cornercorner with one OSr2La3 trigonal bipyramid, corners with three OSr2La2 trigonal pyramids, and an edgeedge with one OSr2La2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and three La3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two La3+ atoms.

La₄Sr₃O₉ 结晶于三斜晶系P1空间群（triclinic P1 space group），其结构为三维框架。体系中存在6个不等价的二价锶（Sr²+）位点。
在首个二价锶位点中，Sr²+与5个氧阴离子（O²-）配位，形成畸变的SrO₅三角双锥（trigonal bipyramid）配位多面体；该多面体分别与1个LaO₆八面体（octahedron）、1个LaO₄四面体（tetrahedron）、1个SrO₅三角双锥通过共顶点相连，与2个等价的LaO₄三角锥共顶点，还与1个LaO₅三角双锥通过共边相连。共顶点八面体倾斜角为81°。Sr-O键长分布范围为2.42~2.67 Å。
在第二个二价锶位点中，Sr²+采取7配位构型，与7个O²-配位，Sr-O键长分布范围为2.48~3.06 Å。
在第三个二价锶位点中，Sr²+为6配位构型，与6个O²-配位，Sr-O键长分布范围为2.42~3.16 Å。
在第四个二价锶位点中，Sr²+与5个O²-配位，形成畸变的SrO₅三角双锥配位多面体；该多面体分别与1个LaO₆八面体、1个SrO₅三角双锥通过共顶点相连，与2个等价的LaO₄四面体、2个LaO₅三角锥共顶点，还与1个LaO₄三角锥共顶点，并与1个LaO₅三角双锥共边相连。共顶点八面体倾斜角为38°。Sr-O键长分布范围为2.43~2.75 Å。
在第五个二价锶位点中，Sr²+为6配位构型，与6个O²-配位，Sr-O键长分布范围为2.39~3.13 Å。
在第六个二价锶位点中，Sr²+为5配位构型，与5个O²-配位，Sr-O键长分布范围为2.34~2.82 Å。
体系中存在8个不等价的三价镧（La³+）位点。
在首个三价镧位点中，La³+与5个O²-配位，形成畸变的LaO₅三角双锥配位多面体；该多面体分别与1个LaO₆八面体、1个LaO₄四面体、1个SrO₅三角双锥、1个LaO₄三角锥通过共顶点相连，还与1个SrO₅三角双锥、1个LaO₅三角双锥分别通过共边相连。共顶点八面体倾斜角为69°。La-O键长分布范围为2.31~2.56 Å。
在第二个三价镧位点中，La³+以5配位构型与7个O²-配位，La-O键长分布范围为2.29~3.10 Å。
在第三个三价镧位点中，La³+与5个O²-配位，形成畸变的LaO₅三角双锥配位多面体；该多面体分别与1个LaO₄四面体、1个LaO₅三角双锥通过共顶点相连，与1个SrO₅三角双锥、1个LaO₅三角双锥分别通过共边相连。La-O键长分布范围为2.24~2.52 Å。
在第四个三价镧位点中，La³+与5个O²-配位，形成LaO₅三角双锥配位多面体；该多面体分别与1个LaO₄四面体、1个SrO₅三角双锥、1个LaO₅三角双锥通过共顶点相连，还与1个LaO₆八面体通过共边相连。La-O键长分布范围为2.29~2.42 Å。
在第五个三价镧位点中，La³+与4个O²-配位，形成LaO₄三角锥配位多面体；该多面体分别与1个LaO₆八面体、1个LaO₅三角双锥通过共顶点相连，与3个SrO₅三角双锥共顶点，还与1个LaO₄四面体通过共边相连。共顶点八面体倾斜角为43°。La-O键长分布范围为2.23~2.42 Å。
在第六个三价镧位点中，La³+为6配位构型，与6个O²-配位，La-O键长分布范围为2.35~3.05 Å。
在第七个三价镧位点中，La³+与6个O²-配位，形成畸变的LaO₆八面体配位多面体；该多面体分别与1个LaO₅三角双锥通过共顶点相连，与2个SrO₅三角双锥共顶点，与1个LaO₄三角锥通过共顶点相连，还与1个LaO₅三角双锥通过共边相连。La-O键长分布范围为2.31~2.63 Å。
在第八个三价镧位点中，La³+与4个O²-配位，形成畸变的LaO₄四面体配位多面体；该多面体分别与3个SrO₅三角双锥、3个LaO₅三角双锥共顶点，还与1个LaO₄三角锥通过共边相连。La-O键长分布范围为2.19~2.37 Å。
体系中存在18个不等价的氧阴离子（O²-）位点。
在首个氧位点中，O²-以畸变跷跷板构型与3个Sr²+和1个La³+配位。
在第二个氧位点中，O²-以畸变跷跷板构型与2个Sr²+和2个La³+配位。
在第三个氧位点中，O²-与2个Sr²+和3个La³+配位，形成OSr₂La₃三角双锥配位多面体；该多面体与2个OSrLa₃四面体共顶点，与3个OSr₂La₂三角锥共顶点，与1个OSrLa₃四面体共边，还与2个OSr₂La₂三角锥共边。
在第四个氧位点中，O²-与2个Sr²+和2个La³+配位，形成畸变的OSr₂La₂三角锥配位多面体；该多面体与5个OSrLa₃四面体共顶点，与1个OSr₂La₃三角双锥通过共顶点相连，与2个OSr₂La₂三角锥共顶点，还与1个OSr₂La₂三角锥通过共边相连。
在第五个氧位点中，O²-为4配位构型，与1个Sr²+和3个La³+配位。
在第六个氧位点中，O²-与2个Sr²+和2个La³+配位，形成畸变的OSr₂La₂三角锥配位多面体；该多面体与4个OSrLa₃四面体共顶点，与1个OSr₂La₂三角锥通过共顶点相连，与1个OSr₂La₃三角双锥、1个OSr₂La₂三角锥分别通过共边相连。
在第七个氧位点中，O²-为5配位构型，与3个Sr²+和2个La³+配位。
在第八个氧位点中，O²-与2个Sr²+和2个La³+配位，形成畸变的OSr₂La₂三角锥配位多面体；该多面体与2个OSrLa₃四面体共顶点，与1个OSr₂La₃三角双锥、1个OSr₂La₂三角锥分别通过共顶点相连，还与1个OSrLa₃四面体通过共边相连。
在第九个氧位点中，O²-与1个Sr²+和3个La³+配位，形成OSrLa₃四面体配位多面体；该多面体与2个OSr₂La₂四面体共顶点，与4个OSr₂La₂三角锥共顶点，与1个OSr₂La₃三角双锥、1个OSr₂La₂三角锥分别通过共边相连。
在第十个氧位点中，O²-与1个Sr²+和3个La³+配位，形成畸变的OSrLa₃四面体配位多面体；该多面体与1个OSr₂La₃三角双锥通过共顶点相连，与5个OSr₂La₂三角锥共顶点，还与1个OSr₂La₂四面体通过共边相连。
在第十一个氧位点中，O²-以畸变三角平面构型与3个La³+配位。
在第十二个氧位点中，O²-与2个Sr²+和2个La³+配位，形成畸变的OSr₂La₂三角锥配位多面体；该多面体与4个OSrLa₃四面体共顶点，与1个OSr₂La₃三角双锥、1个OSr₂La₂三角锥分别通过共顶点相连，与1个OSr₂La₃三角双锥、1个OSr₂La₂三角锥分别通过共边相连。
在第十三个氧位点中，O²-与2个Sr²+和2个La³+配位，形成畸变的OSr₂La₂三角锥配位多面体；该多面体与2个等价的OSrLa₃四面体共顶点，与1个OSr₂La₂三角锥通过共顶点相连，与2个OSr₂La₂四面体共边，还与1个OSr₂La₂三角锥通过共边相连。
在第十四个氧位点中，O²-与2个Sr²+和2个La³+配位，形成畸变的OSr₂La₂四面体配位多面体；该多面体与1个OSrLa₃四面体通过共顶点相连，与5个OSr₂La₂三角锥共顶点，与1个OSrLa₃四面体、1个OSr₂La₂三角锥分别通过共边相连。
在第十五个氧位点中，O²-为4配位构型，与3个Sr²+和3个La³+配位。
在第十六个氧位点中，O²-与2个Sr²+和2个La³+配位，形成OSr₂La₂四面体配位多面体；该多面体与1个OSrLa₃四面体、1个OSr₂La₃三角双锥分别通过共顶点相连，与3个OSr₂La₂三角锥共顶点，还与1个OSr₂La₂三角锥通过共边相连。
在第十七个氧位点中，O²-为4配位构型，与2个Sr²+和3个La³+配位。
在第十八个氧位点中，O²-为4配位构型，与2个Sr²+和2个La³+配位。