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Title: Materials Data on KLi2(HO)3 by Materials Project

Abstract

KLi2HO3H2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two dihydrogen molecules and one KLi2HO3 framework. In the KLi2HO3 framework, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.05 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Li1+, and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Li1+, and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom.

Publication Date:
Other Number(s):
mp-23945
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; KLi2(HO)3; H-K-Li-O
OSTI Identifier:
1199820
DOI:
https://doi.org/10.17188/1199820

Citation Formats

The Materials Project. Materials Data on KLi2(HO)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199820.
The Materials Project. Materials Data on KLi2(HO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1199820
The Materials Project. 2020. "Materials Data on KLi2(HO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1199820. https://www.osti.gov/servlets/purl/1199820. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1199820,
title = {Materials Data on KLi2(HO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KLi2HO3H2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two dihydrogen molecules and one KLi2HO3 framework. In the KLi2HO3 framework, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.05 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.03 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Li1+, and one O2- atom. The O–O bond length is 1.53 Å. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent K1+, two equivalent Li1+, and one O2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom.},
doi = {10.17188/1199820},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}