U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mg4FeO5 by Materials Project
Abstract
Mg4FeO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the second 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, an edgeedge with one FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and four longer (2.21 Å) Fe–O bond lengths. There are threemore »
- Publication Date:
- Other Number(s):
- mp-1222163
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Fe-Mg-O; Mg4FeO5; crystal structure
- OSTI Identifier:
- 1749389
- DOI:
- https://doi.org/10.17188/1749389
Citation Formats
Materials Data on Mg4FeO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749389.
Materials Data on Mg4FeO5 by Materials Project. United States. doi:https://doi.org/10.17188/1749389
2020.
"Materials Data on Mg4FeO5 by Materials Project". United States. doi:https://doi.org/10.17188/1749389. https://www.osti.gov/servlets/purl/1749389. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749389,
title = {Materials Data on Mg4FeO5 by Materials Project},
abstractNote = {Mg4FeO5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the second 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, an edgeedge with one FeO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent MgO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.12 Å) and four longer (2.21 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second 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 0–2°. In the third O2- site, O2- is bonded to four equivalent 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°.},
doi = {10.17188/1749389},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}