U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgFeO2 by Materials Project
Abstract
MgFeO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent MgO5 trigonalmore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-4866
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; MgFeO2; Fe-Mg-O
- OSTI Identifier:
- 1321160
- DOI:
- https://doi.org/10.17188/1321160
Citation Formats
The Materials Project. Materials Data on MgFeO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321160.
The Materials Project. Materials Data on MgFeO2 by Materials Project. United States. doi:https://doi.org/10.17188/1321160
The Materials Project. 2020.
"Materials Data on MgFeO2 by Materials Project". United States. doi:https://doi.org/10.17188/1321160. https://www.osti.gov/servlets/purl/1321160. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1321160,
title = {Materials Data on MgFeO2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgFeO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, edges with two equivalent MgO5 trigonal bipyramids, and a faceface with one FeO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.08–2.11 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.02 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.31 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent MgO5 trigonal bipyramids, corners with four equivalent FeO5 trigonal bipyramids, edges with two equivalent FeO5 trigonal bipyramids, and a faceface with one MgO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Fe2+ atoms to form distorted OMgFe3 tetrahedra that share corners with four equivalent OMg2Fe3 square pyramids, corners with two equivalent OMgFe3 tetrahedra, corners with four equivalent OMg3Fe2 trigonal bipyramids, and an edgeedge with one OMg3Fe2 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Mg2+ and three Fe2+ atoms to form OMg2Fe3 square pyramids that share corners with four equivalent OMgFe3 tetrahedra, edges with two equivalent OMg2Fe3 square pyramids, and edges with two equivalent OMg3Fe2 trigonal bipyramids. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Fe2+ atoms to form distorted OMg3Fe2 trigonal bipyramids that share corners with four equivalent OMgFe3 tetrahedra, edges with two equivalent OMg2Fe3 square pyramids, an edgeedge with one OMgFe3 tetrahedra, and edges with two equivalent OMg3Fe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent Fe2+ atoms.},
doi = {10.17188/1321160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}