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Title: Materials Data on Ta3Se12I by Materials Project

Abstract

Ta3Se12I crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.65–2.75 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.59 Å) and four longer (2.77 Å) Ta–Se bond lengths. There are four inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ and one I1- atom. The Se–I bond length is 3.35 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+ and one Se1- atom. The Se–Se bond length is 2.38 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ atoms. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+, one Se1-, and two equivalent I1- atoms. Both Se–I bond lengths are 4.01 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.

Publication Date:
Other Number(s):
mp-1208533
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; Ta3Se12I; I-Se-Ta
OSTI Identifier:
1744454
DOI:
https://doi.org/10.17188/1744454

Citation Formats

The Materials Project. Materials Data on Ta3Se12I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744454.
The Materials Project. Materials Data on Ta3Se12I by Materials Project. United States. doi:https://doi.org/10.17188/1744454
The Materials Project. 2020. "Materials Data on Ta3Se12I by Materials Project". United States. doi:https://doi.org/10.17188/1744454. https://www.osti.gov/servlets/purl/1744454. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1744454,
title = {Materials Data on Ta3Se12I by Materials Project},
author = {The Materials Project},
abstractNote = {Ta3Se12I crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.65–2.75 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.59 Å) and four longer (2.77 Å) Ta–Se bond lengths. There are four inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ and one I1- atom. The Se–I bond length is 3.35 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+ and one Se1- atom. The Se–Se bond length is 2.38 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ atoms. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+, one Se1-, and two equivalent I1- atoms. Both Se–I bond lengths are 4.01 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.},
doi = {10.17188/1744454},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}