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Title: Materials Data on K2H5F7 by Materials Project

Abstract

K2H5F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.72–3.20 Å. In the second 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 2.76–2.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.99 Å) and one longer (1.45 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.14 Å) and one longer (1.16 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.05 Å) and one longer (1.30 Å) H–F bond length.more » In the fifth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to three K1+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-29330
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; K2H5F7; F-H-K
OSTI Identifier:
1203688
DOI:
https://doi.org/10.17188/1203688

Citation Formats

The Materials Project. Materials Data on K2H5F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203688.
The Materials Project. Materials Data on K2H5F7 by Materials Project. United States. doi:https://doi.org/10.17188/1203688
The Materials Project. 2020. "Materials Data on K2H5F7 by Materials Project". United States. doi:https://doi.org/10.17188/1203688. https://www.osti.gov/servlets/purl/1203688. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1203688,
title = {Materials Data on K2H5F7 by Materials Project},
author = {The Materials Project},
abstractNote = {K2H5F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.72–3.20 Å. In the second 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 2.76–2.80 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.00 Å) and one longer (1.42 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (0.99 Å) and one longer (1.45 Å) H–F bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.14 Å) and one longer (1.16 Å) H–F bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.05 Å) and one longer (1.30 Å) H–F bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.02 Å) and one longer (1.36 Å) H–F bond length. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to three equivalent K1+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent K1+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to three K1+ and one H1+ atom. In the seventh F1- site, F1- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms.},
doi = {10.17188/1203688},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}