U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- 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}
}