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Title: Materials Data on Te2Ir by Materials Project

Abstract

IrTe2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are four shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ir–Te bond distances ranging from 2.63–2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ir4+ and one Te2- atom. The Te–Te bond length is 2.99 Å.

Publication Date:
Other Number(s):
mp-1551
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; Te2Ir; Ir-Te
OSTI Identifier:
1191206
DOI:
https://doi.org/10.17188/1191206

Citation Formats

The Materials Project. Materials Data on Te2Ir by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191206.
The Materials Project. Materials Data on Te2Ir by Materials Project. United States. doi:https://doi.org/10.17188/1191206
The Materials Project. 2020. "Materials Data on Te2Ir by Materials Project". United States. doi:https://doi.org/10.17188/1191206. https://www.osti.gov/servlets/purl/1191206. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1191206,
title = {Materials Data on Te2Ir by Materials Project},
author = {The Materials Project},
abstractNote = {IrTe2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are four shorter (2.68 Å) and two longer (2.70 Å) Ir–Te bond lengths. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ir–Te bond distances ranging from 2.63–2.77 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ir4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ir4+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Ir4+ and one Te2- atom. The Te–Te bond length is 2.99 Å.},
doi = {10.17188/1191206},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}