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Title: Materials Data on KAsOF5 by Materials Project

Abstract

KAsOF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to two O and eight F atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. There are two inequivalent As sites. In the first As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There is two shorter (1.78 Å) and three longer (1.79 Å) As–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two As atoms. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There aremore » seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent K and one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one K and one As atom. In the third F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the fourth F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the fifth F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent K and one As atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203725
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; KAsOF5; As-F-K-O
OSTI Identifier:
1738851
DOI:
https://doi.org/10.17188/1738851

Citation Formats

The Materials Project. Materials Data on KAsOF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738851.
The Materials Project. Materials Data on KAsOF5 by Materials Project. United States. doi:https://doi.org/10.17188/1738851
The Materials Project. 2020. "Materials Data on KAsOF5 by Materials Project". United States. doi:https://doi.org/10.17188/1738851. https://www.osti.gov/servlets/purl/1738851. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1738851,
title = {Materials Data on KAsOF5 by Materials Project},
author = {The Materials Project},
abstractNote = {KAsOF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 1-coordinate geometry to two O and eight F atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. There are two inequivalent As sites. In the first As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. In the second As site, As is bonded to one O and five F atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 48°. The As–O bond length is 1.81 Å. There is two shorter (1.78 Å) and three longer (1.79 Å) As–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two As atoms. In the second O site, O is bonded in a water-like geometry to two equivalent K atoms. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two equivalent K and one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one K and one As atom. In the third F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the fourth F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the fifth F site, F is bonded in a single-bond geometry to two equivalent K and one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. In the seventh F site, F is bonded in a distorted single-bond geometry to two equivalent K and one As atom.},
doi = {10.17188/1738851},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}