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Title: Materials Data on Te2Ir by Materials Project

Abstract

IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma 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 IrTe6 octahedra that share corners with four equivalent IrTe6 octahedra, corners with two equivalent TeTeIr3 tetrahedra, and edges with four equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.64–2.74 Å. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form IrTe6 octahedra that share corners with eight IrTe6 octahedra, a cornercorner with one TeTeIr3 tetrahedra, and edges with two equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.63–2.73 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ir4+ and one Te2- atom to form distorted TeTeIr3 tetrahedra that share corners with three IrTe6 octahedra and corners with six equivalent TeTeIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 77–84°. The Te–Te bond length is 2.94 Å. In the second Te2- site, Te2- is bonded inmore » 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. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.« less

Publication Date:
Other Number(s):
mp-569388
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:
1275073
DOI:
10.17188/1275073

Citation Formats

The Materials Project. Materials Data on Te2Ir by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275073.
The Materials Project. Materials Data on Te2Ir by Materials Project. United States. doi:10.17188/1275073.
The Materials Project. 2020. "Materials Data on Te2Ir by Materials Project". United States. doi:10.17188/1275073. https://www.osti.gov/servlets/purl/1275073. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1275073,
title = {Materials Data on Te2Ir by Materials Project},
author = {The Materials Project},
abstractNote = {IrTe2 is Marcasite-like structured and crystallizes in the orthorhombic Pnma 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 IrTe6 octahedra that share corners with four equivalent IrTe6 octahedra, corners with two equivalent TeTeIr3 tetrahedra, and edges with four equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.64–2.74 Å. In the second Ir4+ site, Ir4+ is bonded to six Te2- atoms to form IrTe6 octahedra that share corners with eight IrTe6 octahedra, a cornercorner with one TeTeIr3 tetrahedra, and edges with two equivalent IrTe6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ir–Te bond distances ranging from 2.63–2.73 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ir4+ and one Te2- atom to form distorted TeTeIr3 tetrahedra that share corners with three IrTe6 octahedra and corners with six equivalent TeTeIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 77–84°. The Te–Te bond length is 2.94 Å. 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. In the fourth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ir4+ atoms.},
doi = {10.17188/1275073},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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