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Title: Materials Data on K3ClO by Materials Project

Abstract

K3OCl is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are two shorter (3.54 Å) and two longer (3.87 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Cl bond distances ranging from 3.57–3.87 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) K–O bond lengths. There are two shorter (3.59 Å) and two longer (3.81 Å) K–Cl bond lengths. O2- is bonded to six K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent ClK12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. Cl1- is bonded to twelve K1+ atoms to formmore » distorted ClK12 cuboctahedra that share corners with twelve equivalent ClK12 cuboctahedra, faces with six equivalent ClK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1223812
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; K3ClO; Cl-K-O
OSTI Identifier:
1732561
DOI:
https://doi.org/10.17188/1732561

Citation Formats

The Materials Project. Materials Data on K3ClO by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732561.
The Materials Project. Materials Data on K3ClO by Materials Project. United States. doi:https://doi.org/10.17188/1732561
The Materials Project. 2020. "Materials Data on K3ClO by Materials Project". United States. doi:https://doi.org/10.17188/1732561. https://www.osti.gov/servlets/purl/1732561. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1732561,
title = {Materials Data on K3ClO by Materials Project},
author = {The Materials Project},
abstractNote = {K3OCl is (Cubic) Perovskite structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are two shorter (3.54 Å) and two longer (3.87 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Cl bond distances ranging from 3.57–3.87 Å. In the third K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) K–O bond lengths. There are two shorter (3.59 Å) and two longer (3.81 Å) K–Cl bond lengths. O2- is bonded to six K1+ atoms to form OK6 octahedra that share corners with six equivalent OK6 octahedra and faces with eight equivalent ClK12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–8°. Cl1- is bonded to twelve K1+ atoms to form distorted ClK12 cuboctahedra that share corners with twelve equivalent ClK12 cuboctahedra, faces with six equivalent ClK12 cuboctahedra, and faces with eight equivalent OK6 octahedra.},
doi = {10.17188/1732561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}