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Title: Materials Data on K3NbHOF7 by Materials Project

Abstract

K3NbHOF7 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 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.79 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.86 Å. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.12 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one H1+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb5+ atom. Inmore » the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-696651
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; K3NbHOF7; F-H-K-Nb-O
OSTI Identifier:
1285022
DOI:
10.17188/1285022

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3NbHOF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285022.
Persson, Kristin, & Project, Materials. Materials Data on K3NbHOF7 by Materials Project. United States. doi:10.17188/1285022.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3NbHOF7 by Materials Project". United States. doi:10.17188/1285022. https://www.osti.gov/servlets/purl/1285022. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1285022,
title = {Materials Data on K3NbHOF7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3NbHOF7 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 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.79 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.86 Å. There are a spread of K–F bond distances ranging from 2.63–3.24 Å. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.79 Å. There are a spread of Nb–F bond distances ranging from 1.99–2.12 Å. H1+ is bonded in a linear geometry to two equivalent F1- atoms. Both H–F bond lengths are 1.15 Å. O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three K1+ and one H1+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent K1+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Nb5+ atom.},
doi = {10.17188/1285022},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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