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Title: Materials Data on In2Te3 by Materials Project

Abstract

In2Te3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with seven InTe4 tetrahedra and an edgeedge with one TeTe12 cuboctahedra. There are a spread of In–Te bond distances ranging from 2.78–2.89 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent TeTe12 cuboctahedra and corners with eight InTe4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ and one Te2- atom. The Te–Te bond length is 4.17 Å. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fifth Te2- site, Te2- is bondedmore » to twelve equivalent Te2- atoms to form TeTe12 cuboctahedra that share corners with twelve equivalent InTe4 tetrahedra and edges with twelve equivalent InTe4 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-622511
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; In2Te3; In-Te
OSTI Identifier:
1278135
DOI:
10.17188/1278135

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on In2Te3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278135.
Persson, Kristin, & Project, Materials. Materials Data on In2Te3 by Materials Project. United States. doi:10.17188/1278135.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on In2Te3 by Materials Project". United States. doi:10.17188/1278135. https://www.osti.gov/servlets/purl/1278135. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278135,
title = {Materials Data on In2Te3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {In2Te3 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with seven InTe4 tetrahedra and an edgeedge with one TeTe12 cuboctahedra. There are a spread of In–Te bond distances ranging from 2.78–2.89 Å. In the second In3+ site, In3+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with two equivalent TeTe12 cuboctahedra and corners with eight InTe4 tetrahedra. There are two shorter (2.88 Å) and two longer (2.89 Å) In–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three In3+ and one Te2- atom. The Te–Te bond length is 4.17 Å. In the third Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the fifth Te2- site, Te2- is bonded to twelve equivalent Te2- atoms to form TeTe12 cuboctahedra that share corners with twelve equivalent InTe4 tetrahedra and edges with twelve equivalent InTe4 tetrahedra.},
doi = {10.17188/1278135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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