U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgFe(SiO3)2 by Materials Project
Abstract
MgFe(SiO3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. Fe2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.13 Å) and six longer (2.31 Å) Fe–O bond lengths. Si4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Si–O bond distances ranging from 1.79–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, two equivalent Fe2+, and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+, one Fe2+, and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing OMg2Si2 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1221967
- 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; MgFe(SiO3)2; Fe-Mg-O-Si
- OSTI Identifier:
- 1676558
- DOI:
- https://doi.org/10.17188/1676558
Citation Formats
The Materials Project. Materials Data on MgFe(SiO3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1676558.
The Materials Project. Materials Data on MgFe(SiO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1676558
The Materials Project. 2020.
"Materials Data on MgFe(SiO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1676558. https://www.osti.gov/servlets/purl/1676558. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676558,
title = {Materials Data on MgFe(SiO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {MgFe(SiO3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. Fe2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are two shorter (2.13 Å) and six longer (2.31 Å) Fe–O bond lengths. Si4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Si–O bond distances ranging from 1.79–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, two equivalent Fe2+, and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+, one Fe2+, and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe2+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Si4+ atoms to form distorted corner-sharing OMg2Si2 tetrahedra.},
doi = {10.17188/1676558},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}