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Title: Materials Data on K3ClO by Materials Project

Abstract

K3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.64 Å. There are one shorter (3.26 Å) and one longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.69 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. Cl1- is bonded in a 8-coordinate geometry to eight K1+ atoms.

Publication Date:
Other Number(s):
mp-572291
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; K3ClO; Cl-K-O
OSTI Identifier:
1276394
DOI:
10.17188/1276394

Citation Formats

The Materials Project. Materials Data on K3ClO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276394.
The Materials Project. Materials Data on K3ClO by Materials Project. United States. doi:10.17188/1276394.
The Materials Project. 2020. "Materials Data on K3ClO by Materials Project". United States. doi:10.17188/1276394. https://www.osti.gov/servlets/purl/1276394. Pub date:Fri Jul 24 00:00:00 EDT 2020
@article{osti_1276394,
title = {Materials Data on K3ClO by Materials Project},
author = {The Materials Project},
abstractNote = {K3OCl is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both K–O bond lengths are 2.64 Å. There are one shorter (3.26 Å) and one longer (3.40 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both K–O bond lengths are 2.65 Å. There are a spread of K–Cl bond distances ranging from 3.25–3.69 Å. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. Cl1- is bonded in a 8-coordinate geometry to eight K1+ atoms.},
doi = {10.17188/1276394},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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