U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on YFe3(BO3)4 by Materials Project
Abstract
YFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Y–O bond lengths are 2.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent YO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one B3+ atom. In the third O2- site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1207606
- 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; YFe3(BO3)4; B-Fe-O-Y
- OSTI Identifier:
- 1732873
- DOI:
- https://doi.org/10.17188/1732873
Citation Formats
The Materials Project. Materials Data on YFe3(BO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1732873.
The Materials Project. Materials Data on YFe3(BO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1732873
The Materials Project. 2020.
"Materials Data on YFe3(BO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1732873. https://www.osti.gov/servlets/purl/1732873. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732873,
title = {Materials Data on YFe3(BO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {YFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 pentagonal pyramids that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Y–O bond lengths are 2.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent YO6 pentagonal pyramids and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom.},
doi = {10.17188/1732873},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}