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Title: Materials Data on TePIr by Materials Project

Abstract

IrPTe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form IrTe3P3 octahedra that share corners with ten equivalent IrTe3P3 octahedra, corners with three equivalent PTeIr3 tetrahedra, corners with three equivalent TePIr3 tetrahedra, and an edgeedge with one IrTe3P3 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ir–P bond distances ranging from 2.38–2.42 Å. There are a spread of Ir–Te bond distances ranging from 2.66–2.72 Å. P3- is bonded to three equivalent Ir5+ and one Te2- atom to form PTeIr3 tetrahedra that share corners with three equivalent IrTe3P3 octahedra, corners with six equivalent PTeIr3 tetrahedra, and corners with nine equivalent TePIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–82°. The P–Te bond length is 2.57 Å. Te2- is bonded to three equivalent Ir5+ and one P3- atom to form distorted TePIr3 tetrahedra that share corners with three equivalent IrTe3P3 octahedra, corners with four equivalent TePIr3 tetrahedra, corners with nine equivalent PTeIr3 tetrahedra, and an edgeedge with one TePIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–85°.

Authors:
Publication Date:
Other Number(s):
mp-1191625
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; TePIr; Ir-P-Te
OSTI Identifier:
1663096
DOI:
https://doi.org/10.17188/1663096

Citation Formats

The Materials Project. Materials Data on TePIr by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1663096.
The Materials Project. Materials Data on TePIr by Materials Project. United States. doi:https://doi.org/10.17188/1663096
The Materials Project. 2019. "Materials Data on TePIr by Materials Project". United States. doi:https://doi.org/10.17188/1663096. https://www.osti.gov/servlets/purl/1663096. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1663096,
title = {Materials Data on TePIr by Materials Project},
author = {The Materials Project},
abstractNote = {IrPTe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form IrTe3P3 octahedra that share corners with ten equivalent IrTe3P3 octahedra, corners with three equivalent PTeIr3 tetrahedra, corners with three equivalent TePIr3 tetrahedra, and an edgeedge with one IrTe3P3 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ir–P bond distances ranging from 2.38–2.42 Å. There are a spread of Ir–Te bond distances ranging from 2.66–2.72 Å. P3- is bonded to three equivalent Ir5+ and one Te2- atom to form PTeIr3 tetrahedra that share corners with three equivalent IrTe3P3 octahedra, corners with six equivalent PTeIr3 tetrahedra, and corners with nine equivalent TePIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–82°. The P–Te bond length is 2.57 Å. Te2- is bonded to three equivalent Ir5+ and one P3- atom to form distorted TePIr3 tetrahedra that share corners with three equivalent IrTe3P3 octahedra, corners with four equivalent TePIr3 tetrahedra, corners with nine equivalent PTeIr3 tetrahedra, and an edgeedge with one TePIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–85°.},
doi = {10.17188/1663096},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}