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Title: Materials Data on KAlCO6 by Materials Project

Abstract

KAlCO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.09 Å. Al is bonded to five O atoms to form corner-sharing AlO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.74–2.15 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Al, and one C atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to onemore » K and two equivalent Al atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Al, and one O atom.« less

Publication Date:
Other Number(s):
mp-1200100
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; KAlCO6; Al-C-K-O
OSTI Identifier:
1705552
DOI:
https://doi.org/10.17188/1705552

Citation Formats

The Materials Project. Materials Data on KAlCO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705552.
The Materials Project. Materials Data on KAlCO6 by Materials Project. United States. doi:https://doi.org/10.17188/1705552
The Materials Project. 2020. "Materials Data on KAlCO6 by Materials Project". United States. doi:https://doi.org/10.17188/1705552. https://www.osti.gov/servlets/purl/1705552. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705552,
title = {Materials Data on KAlCO6 by Materials Project},
author = {The Materials Project},
abstractNote = {KAlCO6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.09 Å. Al is bonded to five O atoms to form corner-sharing AlO5 square pyramids. There are a spread of Al–O bond distances ranging from 1.74–2.15 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Al, and one C atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Al, and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent Al atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Al, and one O atom.},
doi = {10.17188/1705552},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}