Materials Data on Mg(FeO2)2 by Materials Project
MgFe2O4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.23–2.60 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.22–2.53 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 1.98–2.10 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Fe3 trigonal bipyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1319125
- Report Number(s):
- mvc-14378
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Mg(FeO2)2 by Materials Project
Materials Data on Mg(FeO2)2 by Materials Project