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Title: Materials Data on TaI4 by Materials Project

Abstract

TaI4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one TaI4 cluster. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six I1- atoms to form a mixture of edge and face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.68–2.90 Å. In the second Ta4+ site, Ta4+ is bonded to six I1- atoms to form face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.67–2.92 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the seventh I1- site, I1- is bonded in amore » 2-coordinate geometry to two Ta4+ atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom.« less

Publication Date:
Other Number(s):
mp-567537
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; TaI4; I-Ta
OSTI Identifier:
1273919
DOI:
https://doi.org/10.17188/1273919

Citation Formats

The Materials Project. Materials Data on TaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273919.
The Materials Project. Materials Data on TaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1273919
The Materials Project. 2020. "Materials Data on TaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1273919. https://www.osti.gov/servlets/purl/1273919. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1273919,
title = {Materials Data on TaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {TaI4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one TaI4 cluster. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six I1- atoms to form a mixture of edge and face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.68–2.90 Å. In the second Ta4+ site, Ta4+ is bonded to six I1- atoms to form face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.67–2.92 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom.},
doi = {10.17188/1273919},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}