U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca3Fe7(SiO4)6 by Materials Project
Abstract
Ca3Fe7(SiO4)6 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.50 Å) Ca–O bond lengths. There are two inequivalent Fe+2.57+ sites. In the first Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.05 Å) Fe–O bond lengths. In the second Fe+2.57+ site, Fe+2.57+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.45 Å) Fe–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.57+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe+2.57+, and one Si4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227996
- 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; Ca3Fe7(SiO4)6; Ca-Fe-O-Si
- OSTI Identifier:
- 1654059
- DOI:
- https://doi.org/10.17188/1654059
Citation Formats
The Materials Project. Materials Data on Ca3Fe7(SiO4)6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1654059.
The Materials Project. Materials Data on Ca3Fe7(SiO4)6 by Materials Project. United States. doi:https://doi.org/10.17188/1654059
The Materials Project. 2020.
"Materials Data on Ca3Fe7(SiO4)6 by Materials Project". United States. doi:https://doi.org/10.17188/1654059. https://www.osti.gov/servlets/purl/1654059. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1654059,
title = {Materials Data on Ca3Fe7(SiO4)6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Fe7(SiO4)6 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.50 Å) Ca–O bond lengths. There are two inequivalent Fe+2.57+ sites. In the first Fe+2.57+ site, Fe+2.57+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.05 Å) Fe–O bond lengths. In the second Fe+2.57+ site, Fe+2.57+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.45 Å) Fe–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.57+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe+2.57+, and one Si4+ atom.},
doi = {10.17188/1654059},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}