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Title: Materials Data on K2CoO3 by Materials Project

Abstract

K2CoO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with four equivalent KO7 pentagonal bipyramids, a cornercorner with one CoO4 tetrahedra, edges with three equivalent KO7 pentagonal bipyramids, and edges with four equivalent CoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–2.94 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.94 Å. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid, corners with two equivalent CoO4 tetrahedra, and edges with four equivalent KO7 pentagonal bipyramids. There is two shorter (1.76 Å) and two longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and onemore » Co4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Co4+ atom to form a mixture of distorted edge and corner-sharing OK5Co octahedra. The corner-sharing octahedral tilt angles are 16°.« less

Publication Date:
Other Number(s):
mp-1212013
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; K2CoO3; Co-K-O
OSTI Identifier:
1706839
DOI:
https://doi.org/10.17188/1706839

Citation Formats

The Materials Project. Materials Data on K2CoO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1706839.
The Materials Project. Materials Data on K2CoO3 by Materials Project. United States. doi:https://doi.org/10.17188/1706839
The Materials Project. 2020. "Materials Data on K2CoO3 by Materials Project". United States. doi:https://doi.org/10.17188/1706839. https://www.osti.gov/servlets/purl/1706839. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1706839,
title = {Materials Data on K2CoO3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2CoO3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with four equivalent KO7 pentagonal bipyramids, a cornercorner with one CoO4 tetrahedra, edges with three equivalent KO7 pentagonal bipyramids, and edges with four equivalent CoO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–2.94 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.94 Å. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid, corners with two equivalent CoO4 tetrahedra, and edges with four equivalent KO7 pentagonal bipyramids. There is two shorter (1.76 Å) and two longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Co4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Co4+ atom to form a mixture of distorted edge and corner-sharing OK5Co octahedra. The corner-sharing octahedral tilt angles are 16°.},
doi = {10.17188/1706839},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}