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Title: Materials Data on KH9O5 by Materials Project

Abstract

(K(H2O)3)2(H2O)2H2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules; four water molecules; and one K(H2O)3 sheet oriented in the (1, 0, 0) direction. In the K(H2O)3 sheet, K1+ is bonded in a 3-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å.more » In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are three 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 two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-28196
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; KH9O5; H-K-O
OSTI Identifier:
1202330
DOI:
https://doi.org/10.17188/1202330

Citation Formats

The Materials Project. Materials Data on KH9O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202330.
The Materials Project. Materials Data on KH9O5 by Materials Project. United States. doi:https://doi.org/10.17188/1202330
The Materials Project. 2020. "Materials Data on KH9O5 by Materials Project". United States. doi:https://doi.org/10.17188/1202330. https://www.osti.gov/servlets/purl/1202330. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1202330,
title = {Materials Data on KH9O5 by Materials Project},
author = {The Materials Project},
abstractNote = {(K(H2O)3)2(H2O)2H2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules; four water molecules; and one K(H2O)3 sheet oriented in the (1, 0, 0) direction. In the K(H2O)3 sheet, K1+ is bonded in a 3-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. There are three 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 two equivalent K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.},
doi = {10.17188/1202330},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}