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Title: Materials Data on K2ZrHF7 by Materials Project

Abstract

K2ZrHF7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.06 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.17 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry tomore » one K1+, one Zr4+, and one H1+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to four K1+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Zr4+ atom.« less

Publication Date:
Other Number(s):
mp-1196802
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; K2ZrHF7; F-H-K-Zr
OSTI Identifier:
1680924
DOI:
https://doi.org/10.17188/1680924

Citation Formats

The Materials Project. Materials Data on K2ZrHF7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680924.
The Materials Project. Materials Data on K2ZrHF7 by Materials Project. United States. doi:https://doi.org/10.17188/1680924
The Materials Project. 2019. "Materials Data on K2ZrHF7 by Materials Project". United States. doi:https://doi.org/10.17188/1680924. https://www.osti.gov/servlets/purl/1680924. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1680924,
title = {Materials Data on K2ZrHF7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2ZrHF7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.06 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.17 Å. Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.37 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one H1+ atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to four K1+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Zr4+ atom.},
doi = {10.17188/1680924},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}