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Title: Materials Data on GaTeI7 by Materials Project

Abstract

GaTeI7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two GaTeI7 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to four I1- atoms to form GaI4 tetrahedra that share a cornercorner with one TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–I bond distances ranging from 2.57–2.61 Å. Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one GaI4 tetrahedra and an edgeedge with one GaI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.67 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ga3+ and one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ga3+ and one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ga3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded inmore » a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.« less

Publication Date:
Other Number(s):
mp-29541
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; GaTeI7; Ga-I-Te
OSTI Identifier:
1204001
DOI:
https://doi.org/10.17188/1204001

Citation Formats

The Materials Project. Materials Data on GaTeI7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204001.
The Materials Project. Materials Data on GaTeI7 by Materials Project. United States. doi:https://doi.org/10.17188/1204001
The Materials Project. 2020. "Materials Data on GaTeI7 by Materials Project". United States. doi:https://doi.org/10.17188/1204001. https://www.osti.gov/servlets/purl/1204001. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1204001,
title = {Materials Data on GaTeI7 by Materials Project},
author = {The Materials Project},
abstractNote = {GaTeI7 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two GaTeI7 ribbons oriented in the (0, 1, 0) direction. Ga3+ is bonded to four I1- atoms to form GaI4 tetrahedra that share a cornercorner with one TeI6 octahedra and an edgeedge with one TeI6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ga–I bond distances ranging from 2.57–2.61 Å. Te4+ is bonded to six I1- atoms to form distorted TeI6 octahedra that share a cornercorner with one GaI4 tetrahedra and an edgeedge with one GaI4 tetrahedra. There are a spread of Te–I bond distances ranging from 2.77–3.67 Å. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Ga3+ and one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Ga3+ atom. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to one Ga3+ and one Te4+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to one Ga3+ and one Te4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom.},
doi = {10.17188/1204001},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}