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Title: Materials Data on KAlCO5 by Materials Project

Abstract

KAlCO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.89–3.00 Å. Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There is four shorter (1.86 Å) and two longer (1.97 Å) Al–O bond length. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one C atom. In the third O site, O is bonded in a distorted water-like geometry to one K and two equivalent Al atoms.

Authors:
Publication Date:
Other Number(s):
mp-1211756
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; KAlCO5; Al-C-K-O
OSTI Identifier:
1681568
DOI:
https://doi.org/10.17188/1681568

Citation Formats

The Materials Project. Materials Data on KAlCO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681568.
The Materials Project. Materials Data on KAlCO5 by Materials Project. United States. doi:https://doi.org/10.17188/1681568
The Materials Project. 2020. "Materials Data on KAlCO5 by Materials Project". United States. doi:https://doi.org/10.17188/1681568. https://www.osti.gov/servlets/purl/1681568. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1681568,
title = {Materials Data on KAlCO5 by Materials Project},
author = {The Materials Project},
abstractNote = {KAlCO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.89–3.00 Å. Al is bonded to six O atoms to form edge-sharing AlO6 octahedra. There is four shorter (1.86 Å) and two longer (1.97 Å) Al–O bond length. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one C atom. In the third O site, O is bonded in a distorted water-like geometry to one K and two equivalent Al atoms.},
doi = {10.17188/1681568},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}