Materials Data on KAsOF4 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192561· OSTI ID:1192561

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1192561
• Report Number(s): mp-17539
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-F-K-O
KAsOF4
crystal structure