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Title: Materials Data on K2VOF4 by Materials Project

Abstract

K2VOF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. There are one shorter (2.86 Å) and one longer (3.06 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.69–3.02 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. There are one shorter (2.84 Å) and one longer (2.98 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.74–3.10 Å. V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.93–2.28 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V4+ atom. In the second F1- site, F1- is bondedmore » in a 2-coordinate geometry to four K1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one V4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224144
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; K2VOF4; F-K-O-V
OSTI Identifier:
1738245
DOI:
https://doi.org/10.17188/1738245

Citation Formats

The Materials Project. Materials Data on K2VOF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1738245.
The Materials Project. Materials Data on K2VOF4 by Materials Project. United States. doi:https://doi.org/10.17188/1738245
The Materials Project. 2020. "Materials Data on K2VOF4 by Materials Project". United States. doi:https://doi.org/10.17188/1738245. https://www.osti.gov/servlets/purl/1738245. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1738245,
title = {Materials Data on K2VOF4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2VOF4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. There are one shorter (2.86 Å) and one longer (3.06 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.69–3.02 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to two equivalent O2- and eight F1- atoms. There are one shorter (2.84 Å) and one longer (2.98 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.74–3.10 Å. V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles are 8°. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.93–2.28 Å. O2- is bonded in a distorted single-bond geometry to four K1+ and one V4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four K1+ and two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four K1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four K1+ and one V4+ atom.},
doi = {10.17188/1738245},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}