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Title: Materials Data on KH8W(NF3)2 by Materials Project

Abstract

KWH8(NF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent WF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of K–F bond distances ranging from 2.64–2.74 Å. W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are four shorter (2.12 Å) and two longer (2.14 Å) W–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.65 Å. In the fourth H1+ site, H1+ is bonded inmore » a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1211841
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; KH8W(NF3)2; F-H-K-N-W
OSTI Identifier:
1718407
DOI:
https://doi.org/10.17188/1718407

Citation Formats

The Materials Project. Materials Data on KH8W(NF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718407.
The Materials Project. Materials Data on KH8W(NF3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1718407
The Materials Project. 2020. "Materials Data on KH8W(NF3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1718407. https://www.osti.gov/servlets/purl/1718407. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1718407,
title = {Materials Data on KH8W(NF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KWH8(NF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent WF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of K–F bond distances ranging from 2.64–2.74 Å. W3+ is bonded to six F1- atoms to form WF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are four shorter (2.12 Å) and two longer (2.14 Å) W–F bond lengths. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.67 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.65 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one W3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one W3+, and one H1+ atom.},
doi = {10.17188/1718407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}