U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HoFe3(BO3)4 by Materials Project
Abstract
HoFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.41 Å) Ho–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second 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 third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven inequivalent O2- sites. In the first O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1212174
- 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; HoFe3(BO3)4; B-Fe-Ho-O
- OSTI Identifier:
- 1652079
- DOI:
- https://doi.org/10.17188/1652079
Citation Formats
The Materials Project. Materials Data on HoFe3(BO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1652079.
The Materials Project. Materials Data on HoFe3(BO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1652079
The Materials Project. 2020.
"Materials Data on HoFe3(BO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1652079. https://www.osti.gov/servlets/purl/1652079. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1652079,
title = {Materials Data on HoFe3(BO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {HoFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.33 Å) and two longer (2.41 Å) Ho–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second 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 third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. There are seven 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 two equivalent Fe3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Fe3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one B3+ atom.},
doi = {10.17188/1652079},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}