U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on DyFe3(BO3)4 by Materials Project
Abstract
DyFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.39 Å. 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 1.99–2.06 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 2.01–2.09 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 two shorter (1.38 Å) and one 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. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third 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–Omore »
- Publication Date:
- Other Number(s):
- mp-1199045
- 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; B-Dy-Fe-O; DyFe3(BO3)4; crystal structure
- OSTI Identifier:
- 1729625
- DOI:
- https://doi.org/10.17188/1729625
Citation Formats
Materials Data on DyFe3(BO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1729625.
Materials Data on DyFe3(BO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1729625
2020.
"Materials Data on DyFe3(BO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1729625. https://www.osti.gov/servlets/purl/1729625. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1729625,
title = {Materials Data on DyFe3(BO3)4 by Materials Project},
abstractNote = {DyFe3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.35–2.39 Å. 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 1.99–2.06 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 2.01–2.09 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 two shorter (1.38 Å) and one 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. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the third 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. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Fe3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, 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. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, 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 1-coordinate geometry to two equivalent Fe3+ and one B3+ atom.},
doi = {10.17188/1729625},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}