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Title: Materials Data on K3W2(O2F3)2 by Materials Project

Abstract

K3W2(O2F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.90 Å. There are a spread of K–F bond distances ranging from 2.71–2.87 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 2.85 Å. There are a spread of K–F bond distances ranging from 2.74–3.05 Å. W+5.50+ is bonded to three O2- and three F1- atoms to form edge-sharing WO3F3 octahedra. There is one shorter (1.77 Å) and two longer (1.97 Å) W–O bond length. There are two shorter (2.03 Å) and one longer (2.07 Å) W–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent W+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W+5.50+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometrymore » to three K1+ and one W+5.50+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one W+5.50+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one W+5.50+ atom.« less

Publication Date:
Other Number(s):
mp-1224236
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3W2(O2F3)2; F-K-O-W
OSTI Identifier:
1662832
DOI:
https://doi.org/10.17188/1662832

Citation Formats

The Materials Project. Materials Data on K3W2(O2F3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662832.
The Materials Project. Materials Data on K3W2(O2F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662832
The Materials Project. 2020. "Materials Data on K3W2(O2F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662832. https://www.osti.gov/servlets/purl/1662832. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662832,
title = {Materials Data on K3W2(O2F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3W2(O2F3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The K–O bond length is 2.90 Å. There are a spread of K–F bond distances ranging from 2.71–2.87 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 2.85 Å. There are a spread of K–F bond distances ranging from 2.74–3.05 Å. W+5.50+ is bonded to three O2- and three F1- atoms to form edge-sharing WO3F3 octahedra. There is one shorter (1.77 Å) and two longer (1.97 Å) W–O bond length. There are two shorter (2.03 Å) and one longer (2.07 Å) W–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent W+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one W+5.50+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one W+5.50+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one W+5.50+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one W+5.50+ atom.},
doi = {10.17188/1662832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}