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Title: Materials Data on LiGa3Te5 by Materials Project

Abstract

LiGa3Te5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te2- atoms to form distorted LiTe6 octahedra that share corners with four equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Li–Te bond distances ranging from 3.01–3.42 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Li–Te bond lengths are 2.86 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with onemore » GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-33338
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; LiGa3Te5; Ga-Li-Te
OSTI Identifier:
1206561
DOI:
10.17188/1206561

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiGa3Te5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206561.
Persson, Kristin, & Project, Materials. Materials Data on LiGa3Te5 by Materials Project. United States. doi:10.17188/1206561.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiGa3Te5 by Materials Project". United States. doi:10.17188/1206561. https://www.osti.gov/servlets/purl/1206561. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1206561,
title = {Materials Data on LiGa3Te5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiGa3Te5 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Te2- atoms to form distorted LiTe6 octahedra that share corners with four equivalent LiTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–26°. There are a spread of Li–Te bond distances ranging from 3.01–3.42 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Li–Te bond lengths are 2.86 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.72 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–Te bond distances ranging from 2.62–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one LiTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–Te bond distances ranging from 2.62–2.70 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one LiTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one LiTe6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Ga–Te bond distances ranging from 2.65–2.71 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Li1+ and two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ga3+ atoms.},
doi = {10.17188/1206561},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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