DOI: 10.17188/1722082
title: Materials Data on Sr10Fe10O29 by Materials Project

description: Sr10Fe10O29 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with six FeO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.71–3.03 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.80 Å. In the third Sr site, Sr is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.68–2.70 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form FeO5 square pyramids that share corners with three FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.99 Å) Fe–O bond length. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with two equivalent FeO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.95 Å) and two longer (1.97 Å) Fe–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Sr and two Fe atoms. In the second O site, O is bonded to four Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fourth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Fe atoms. In the fifth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixth O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O site, O is bonded to four equivalent Sr and two Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eighth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded in a 6-coordinate geometry to four Sr and two equivalent Fe atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two equivalent Fe atoms. In the eleventh O site, O is bonded in a distorted linear geometry to four equivalent Sr and two equivalent Fe atoms. In the twelfth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the thirteenth O site, O is bonded to four Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the fourteenth O site, O is bonded to four equivalent Sr and two equivalent Fe atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.