DOI: 10.17188/1302263
title: Materials Data on Mg3Fe4O7 by Materials Project

description: Mg3Fe4O7 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, edges with three MgO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Mg–O bond distances ranging from 2.11–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four MgO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.14–2.18 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MgO6 octahedra, edges with three MgO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 2.15–2.22 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Fe–O bond distances ranging from 2.12–2.24 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four FeO6 octahedra, edges with five MgO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Fe–O bond distances ranging from 2.13–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four FeO6 octahedra, edges with five MgO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Fe–O bond distances ranging from 2.14–2.24 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OMg2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to two equivalent Mg2+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OMg2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to two equivalent Mg2+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OMg2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Fe2+ atoms to form OMg4Fe2 octahedra that share corners with six OMg4Fe2 octahedra and edges with twelve OMg2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing OMg4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and four Fe2+ atoms to form a mixture of edge and corner-sharing OMg2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and four Fe2+ atoms to form OMg2Fe4 octahedra that share corners with six OMg4Fe2 octahedra and edges with twelve OMg2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.