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Title: Materials Data on KHCO3 by Materials Project

Abstract

KHCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.36 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one H1+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-634431
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; KHCO3; C-H-K-O
OSTI Identifier:
1279463
DOI:
10.17188/1279463

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KHCO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1279463.
Persson, Kristin, & Project, Materials. Materials Data on KHCO3 by Materials Project. United States. doi:10.17188/1279463.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KHCO3 by Materials Project". United States. doi:10.17188/1279463. https://www.osti.gov/servlets/purl/1279463. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1279463,
title = {Materials Data on KHCO3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KHCO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.36 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one C4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one H1+ atom.},
doi = {10.17188/1279463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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