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Title: Materials Data on Ga6SnTe10 by Materials Project

Abstract

Ga6SnTe10 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are six 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 SnTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ga–Te bond distances ranging from 2.64–2.71 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one SnTe6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–Te bond distances ranging from 2.66–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra thatmore » share corners with six GaTe4 tetrahedra and an edgeedge with one SnTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.66–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with four GaTe4 tetrahedra, 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 2.60–2.74 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. Sn2+ is bonded to six Te2- atoms to form distorted SnTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Sn–Te bond distances ranging from 3.13–3.50 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a distorted water-like geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ga3+ and one Sn2+ atom. In the fifth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-531948
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; Ga6SnTe10; Ga-Sn-Te
OSTI Identifier:
1263356
DOI:
https://doi.org/10.17188/1263356

Citation Formats

The Materials Project. Materials Data on Ga6SnTe10 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1263356.
The Materials Project. Materials Data on Ga6SnTe10 by Materials Project. United States. doi:https://doi.org/10.17188/1263356
The Materials Project. 2014. "Materials Data on Ga6SnTe10 by Materials Project". United States. doi:https://doi.org/10.17188/1263356. https://www.osti.gov/servlets/purl/1263356. Pub date:Sat May 03 00:00:00 EDT 2014
@article{osti_1263356,
title = {Materials Data on Ga6SnTe10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga6SnTe10 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are six 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 SnTe6 octahedra, corners with four GaTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ga–Te bond distances ranging from 2.64–2.71 Å. In the second Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with six GaTe4 tetrahedra, and an edgeedge with one SnTe6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–Te bond distances ranging from 2.66–2.72 Å. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with six GaTe4 tetrahedra and an edgeedge with one SnTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.66–2.73 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share a cornercorner with one SnTe6 octahedra, corners with four GaTe4 tetrahedra, 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 2.60–2.74 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form GaTe4 tetrahedra that share corners with four GaTe4 tetrahedra, an edgeedge with one SnTe6 octahedra, and an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.63–2.70 Å. Sn2+ is bonded to six Te2- atoms to form distorted SnTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with four GaTe4 tetrahedra, and edges with four GaTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Sn–Te bond distances ranging from 3.13–3.50 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the second Te2- site, Te2- is bonded in a distorted water-like geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ga3+ and one Sn2+ atom. In the fifth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the sixth Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the ninth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the eleventh Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms.},
doi = {10.17188/1263356},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}