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Title: Materials Data on KH3C2O3 by Materials Project

Abstract

KC2H3O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KC2H3O3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.41 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C1+ atoms. Inmore » the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C1+ atom.« less

Publication Date:
Other Number(s):
mp-643365
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; KH3C2O3; C-H-K-O
OSTI Identifier:
1280297
DOI:
10.17188/1280297

Citation Formats

The Materials Project. Materials Data on KH3C2O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280297.
The Materials Project. Materials Data on KH3C2O3 by Materials Project. United States. doi:10.17188/1280297.
The Materials Project. 2020. "Materials Data on KH3C2O3 by Materials Project". United States. doi:10.17188/1280297. https://www.osti.gov/servlets/purl/1280297. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1280297,
title = {Materials Data on KH3C2O3 by Materials Project},
author = {The Materials Project},
abstractNote = {KC2H3O3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one KC2H3O3 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.09 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.41 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C1+ atom.},
doi = {10.17188/1280297},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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