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Title: Materials Data on KH8O4F by Materials Project

Abstract

(K(H2O)4)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrofluoric acid molecules and one K(H2O)4 sheet oriented in the (0, 0, 1) direction. In the K(H2O)4 sheet, K1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of K–O bond distances ranging from 2.76–2.82 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded inmore » a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707068
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; KH8O4F; F-H-K-O
OSTI Identifier:
1286318
DOI:
10.17188/1286318

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KH8O4F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286318.
Persson, Kristin, & Project, Materials. Materials Data on KH8O4F by Materials Project. United States. doi:10.17188/1286318.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KH8O4F by Materials Project". United States. doi:10.17188/1286318. https://www.osti.gov/servlets/purl/1286318. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1286318,
title = {Materials Data on KH8O4F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(K(H2O)4)2F2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrofluoric acid molecules and one K(H2O)4 sheet oriented in the (0, 0, 1) direction. In the K(H2O)4 sheet, K1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing KO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of K–O bond distances ranging from 2.76–2.82 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.},
doi = {10.17188/1286318},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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