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Title: Materials Data on Ta(ICl)2 by Materials Project

Abstract

Ta(ICl)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta(ICl)2 ribbons oriented in the (1, 0, 0) direction. Ta4+ is bonded to four I1- and two equivalent Cl1- atoms to form distorted edge-sharing TaI4Cl2 octahedra. There are two shorter (2.78 Å) and two longer (2.92 Å) Ta–I bond lengths. Both Ta–Cl bond lengths are 2.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms. Cl1- is bonded in a single-bond geometry to one Ta4+ atom.

Publication Date:
Other Number(s):
mp-28683
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; Ta(ICl)2; Cl-I-Ta
OSTI Identifier:
1202758
DOI:
https://doi.org/10.17188/1202758

Citation Formats

The Materials Project. Materials Data on Ta(ICl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202758.
The Materials Project. Materials Data on Ta(ICl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202758
The Materials Project. 2020. "Materials Data on Ta(ICl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202758. https://www.osti.gov/servlets/purl/1202758. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1202758,
title = {Materials Data on Ta(ICl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta(ICl)2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta(ICl)2 ribbons oriented in the (1, 0, 0) direction. Ta4+ is bonded to four I1- and two equivalent Cl1- atoms to form distorted edge-sharing TaI4Cl2 octahedra. There are two shorter (2.78 Å) and two longer (2.92 Å) Ta–I bond lengths. Both Ta–Cl bond lengths are 2.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ta4+ atoms. Cl1- is bonded in a single-bond geometry to one Ta4+ atom.},
doi = {10.17188/1202758},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}