skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KAlH2CO5 by Materials Project

Abstract

KAlCH2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.88 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.92 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1280426
Report Number(s):
mp-644285
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; KAlH2CO5; Al-C-H-K-O

Citation Formats

The Materials Project. Materials Data on KAlH2CO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1280426.
The Materials Project. Materials Data on KAlH2CO5 by Materials Project. United States. https://doi.org/10.17188/1280426
The Materials Project. 2020. "Materials Data on KAlH2CO5 by Materials Project". United States. https://doi.org/10.17188/1280426. https://www.osti.gov/servlets/purl/1280426.
@article{osti_1280426,
title = {Materials Data on KAlH2CO5 by Materials Project},
author = {The Materials Project},
abstractNote = {KAlCH2O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.88 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. All Al–O bond lengths are 1.92 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.},
doi = {10.17188/1280426},
url = {https://www.osti.gov/biblio/1280426}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}