DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on KNiCl3 by Materials Project

Abstract

KNiCl3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent Cl1- atoms to form face-sharing NiCl6 octahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Ni–Cl bond lengths. In the second Ni2+ site, Ni2+ is bonded to six equivalent Cl1- atoms to form face-sharing NiCl6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Ni–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ni2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-27366
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; KNiCl3; Cl-K-Ni
OSTI Identifier:
1201583
DOI:
https://doi.org/10.17188/1201583

Citation Formats

The Materials Project. Materials Data on KNiCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201583.
The Materials Project. Materials Data on KNiCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1201583
The Materials Project. 2020. "Materials Data on KNiCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1201583. https://www.osti.gov/servlets/purl/1201583. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1201583,
title = {Materials Data on KNiCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {KNiCl3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.30–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent Cl1- atoms to form face-sharing NiCl6 octahedra. There are three shorter (2.39 Å) and three longer (2.42 Å) Ni–Cl bond lengths. In the second Ni2+ site, Ni2+ is bonded to six equivalent Cl1- atoms to form face-sharing NiCl6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Ni–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ni2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Ni2+ atoms.},
doi = {10.17188/1201583},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}