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Title: Materials Data on Ga6SnTe10 by Materials Project

Abstract

Ga6SnTe10 crystallizes in the monoclinic C2 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 corners with six GaTe4 tetrahedra and an edgeedge with one SnTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.73 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 and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–Te bond distances ranging from 2.62–2.74 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, 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 58°. There are a spread of Ga–Te bond distances ranging from 2.66–2.70 Å. In the fourth 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, andmore » an edgeedge with one GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.64–2.73 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 57°. There are a spread of Ga–Te bond distances ranging from 2.61–2.75 Å. In the sixth 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 69°. There are a spread of Ga–Te bond distances ranging from 2.67–2.72 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 23–24°. There are a spread of Sn–Te bond distances ranging from 3.21–3.38 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Ga3+ and one Sn2+ atom. In the second Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ 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 three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Sn2+ 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 3-coordinate geometry to two Ga3+ and one Sn2+ atom. In the eleventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms.« less

Publication Date:
Other Number(s):
mp-676609
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; Ga6SnTe10; Ga-Sn-Te
OSTI Identifier:
1283115
DOI:
https://doi.org/10.17188/1283115

Citation Formats

The Materials Project. Materials Data on Ga6SnTe10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283115.
The Materials Project. Materials Data on Ga6SnTe10 by Materials Project. United States. doi:https://doi.org/10.17188/1283115
The Materials Project. 2020. "Materials Data on Ga6SnTe10 by Materials Project". United States. doi:https://doi.org/10.17188/1283115. https://www.osti.gov/servlets/purl/1283115. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283115,
title = {Materials Data on Ga6SnTe10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga6SnTe10 crystallizes in the monoclinic C2 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 corners with six GaTe4 tetrahedra and an edgeedge with one SnTe6 octahedra. There are a spread of Ga–Te bond distances ranging from 2.67–2.73 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 and corners with six GaTe4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Ga–Te bond distances ranging from 2.62–2.74 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, 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 58°. There are a spread of Ga–Te bond distances ranging from 2.66–2.70 Å. In the fourth 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 2.64–2.73 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 57°. There are a spread of Ga–Te bond distances ranging from 2.61–2.75 Å. In the sixth 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 69°. There are a spread of Ga–Te bond distances ranging from 2.67–2.72 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 23–24°. There are a spread of Sn–Te bond distances ranging from 3.21–3.38 Å. There are eleven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Ga3+ and one Sn2+ atom. In the second Te2- site, Te2- is bonded in an L-shaped geometry to two Ga3+ 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 three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Ga3+ and one Sn2+ atom. In the seventh Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two equivalent Sn2+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two equivalent Sn2+ 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 3-coordinate geometry to two Ga3+ and one Sn2+ atom. In the eleventh Te2- site, Te2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms.},
doi = {10.17188/1283115},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}