DOI: 10.17188/1723857
title: Materials Data on Sr4Fe3O10 by Materials Project

description: Sr4Fe3O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.87 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.74 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.75 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 1.86–2.11 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 1.87–2.23 Å. In the third Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with two FeO6 octahedra and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of Fe–O bond distances ranging from 1.79–2.02 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Sr and one Fe atom. In the second O site, O is bonded in a distorted linear geometry to four Sr and two Fe atoms. In the third O site, O is bonded to four Sr and one Fe atom to form distorted OSr4Fe square pyramids that share corners with four OSr4Fe2 octahedra, corners with two equivalent OSr2Fe2 tetrahedra, edges with two equivalent OSr4Fe square pyramids, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. In the fourth O site, O is bonded to four Sr and one Fe atom to form distorted OSr4Fe square pyramids that share corners with four OSr4Fe2 octahedra, corners with two equivalent OSr2Fe2 tetrahedra, edges with two equivalent OSr4Fe square pyramids, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent OSr4Fe2 octahedra, corners with four OSr4Fe square pyramids, corners with two equivalent OSr2Fe2 tetrahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with two OSr4Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O site, O is bonded to two Sr and two equivalent Fe atoms to form OSr2Fe2 tetrahedra that share corners with four OSr4Fe2 octahedra, corners with four OSr4Fe square pyramids, and an edgeedge with one OSr2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. In the seventh O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three Sr and two Fe atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Sr and two Fe atoms. In the tenth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent OSr4Fe2 octahedra, corners with four OSr4Fe square pyramids, corners with two equivalent OSr2Fe2 tetrahedra, edges with two equivalent OSr4Fe2 octahedra, and faces with two OSr4Fe square pyramids. The corner-sharing octahedra tilt angles range from 1–5°.