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Title: Materials Data on TlNiCl3 by Materials Project

Abstract

NiTlCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.40 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent NiCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.49 Å) and six longer (3.65 Å) Tl–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms.

Publication Date:
Other Number(s):
mp-1205652
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; TlNiCl3; Cl-Ni-Tl
OSTI Identifier:
1710098
DOI:
https://doi.org/10.17188/1710098

Citation Formats

The Materials Project. Materials Data on TlNiCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1710098.
The Materials Project. Materials Data on TlNiCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1710098
The Materials Project. 2020. "Materials Data on TlNiCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1710098. https://www.osti.gov/servlets/purl/1710098. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1710098,
title = {Materials Data on TlNiCl3 by Materials Project},
author = {The Materials Project},
abstractNote = {NiTlCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.40 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with six equivalent TlCl12 cuboctahedra, corners with six equivalent NiCl6 octahedra, faces with eight equivalent TlCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.49 Å) and six longer (3.65 Å) Tl–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and four equivalent Tl1+ atoms.},
doi = {10.17188/1710098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}