U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KErBeF6 by Materials Project
Abstract
KBeErF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.26 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.23–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Er3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Er3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing FK2Er2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Er3+ atom.
- Publication Date:
- Other Number(s):
- mp-1211447
- 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; Be-Er-F-K; KErBeF6; crystal structure
- OSTI Identifier:
- 1698691
- DOI:
- https://doi.org/10.17188/1698691
Citation Formats
Materials Data on KErBeF6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1698691.
Materials Data on KErBeF6 by Materials Project. United States. doi:https://doi.org/10.17188/1698691
2019.
"Materials Data on KErBeF6 by Materials Project". United States. doi:https://doi.org/10.17188/1698691. https://www.osti.gov/servlets/purl/1698691. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1698691,
title = {Materials Data on KErBeF6 by Materials Project},
abstractNote = {KBeErF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.26 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.55–1.58 Å. Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.23–2.40 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Be2+, and one Er3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one K1+, one Be2+, and one Er3+ atom. In the third F1- site, F1- is bonded to two equivalent K1+ and two equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing FK2Er2 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+, one Be2+, and one Er3+ atom.},
doi = {10.17188/1698691},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}