U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on KAsOF4 by Materials Project
Abstract
KAsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one O2- and eight F1- atoms. The K–O bond length is 2.87 Å. There are a spread of K–F bond distances ranging from 2.72–3.10 Å. As5+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AsO2F4 octahedra. Both As–O bond lengths are 1.83 Å. There are a spread of As–F bond distances ranging from 1.79–1.82 Å. O2- is bonded in a distorted L-shaped geometry to one K1+ and two equivalent As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom.
- Publication Date:
- Other Number(s):
- mp-17539
- 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; As-F-K-O; KAsOF4; crystal structure
- OSTI Identifier:
- 1192561
- DOI:
- https://doi.org/10.17188/1192561
Citation Formats
Materials Data on KAsOF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1192561.
Materials Data on KAsOF4 by Materials Project. United States. doi:https://doi.org/10.17188/1192561
2020.
"Materials Data on KAsOF4 by Materials Project". United States. doi:https://doi.org/10.17188/1192561. https://www.osti.gov/servlets/purl/1192561. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1192561,
title = {Materials Data on KAsOF4 by Materials Project},
abstractNote = {KAsOF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to one O2- and eight F1- atoms. The K–O bond length is 2.87 Å. There are a spread of K–F bond distances ranging from 2.72–3.10 Å. As5+ is bonded to two equivalent O2- and four F1- atoms to form edge-sharing AsO2F4 octahedra. Both As–O bond lengths are 1.83 Å. There are a spread of As–F bond distances ranging from 1.79–1.82 Å. O2- is bonded in a distorted L-shaped geometry to one K1+ and two equivalent As5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one As5+ atom.},
doi = {10.17188/1192561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}