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Title: Materials Data on Ga7(CuSe4)3 by Materials Project

Abstract

Ga7(CuSe4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.47 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.43 Å. There are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.51 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2-more » atoms to form GaSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.35–2.53 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.33–2.52 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.53 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four GaSe4 tetrahedra and corners with six CuSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.37–2.58 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Se2- site, Se2- is bonded to one Cu1+ and three Ga3+ atoms to form corner-sharing SeGa3Cu tetrahedra. In the sixth Se2- site, Se2- is bonded in a water-like geometry to two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded to two Cu1+ and two equivalent Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra. In the eighth Se2- site, Se2- is bonded to one Cu1+ and three Ga3+ atoms to form corner-sharing SeGa3Cu tetrahedra. In the ninth Se2- site, Se2- is bonded to two equivalent Cu1+ and two Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra. In the tenth Se2- site, Se2- is bonded to two equivalent Cu1+ and two Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra. In the eleventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent Ga3+ atoms. In the twelfth Se2- site, Se2- is bonded to three Cu1+ and one Ga3+ atom to form corner-sharing SeGaCu3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-676349
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; Ga7(CuSe4)3; Cu-Ga-Se
OSTI Identifier:
1283025
DOI:
10.17188/1283025

Citation Formats

The Materials Project. Materials Data on Ga7(CuSe4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283025.
The Materials Project. Materials Data on Ga7(CuSe4)3 by Materials Project. United States. doi:10.17188/1283025.
The Materials Project. 2020. "Materials Data on Ga7(CuSe4)3 by Materials Project". United States. doi:10.17188/1283025. https://www.osti.gov/servlets/purl/1283025. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1283025,
title = {Materials Data on Ga7(CuSe4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ga7(CuSe4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with nine GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.44 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.38–2.47 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.37–2.43 Å. There are seven inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.51 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.35–2.53 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one CuSe4 tetrahedra and corners with seven GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.33–2.52 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three CuSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.53 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four GaSe4 tetrahedra and corners with six CuSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.51 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with five CuSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.37–2.58 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Se2- site, Se2- is bonded to one Cu1+ and three Ga3+ atoms to form corner-sharing SeGa3Cu tetrahedra. In the sixth Se2- site, Se2- is bonded in a water-like geometry to two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded to two Cu1+ and two equivalent Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra. In the eighth Se2- site, Se2- is bonded to one Cu1+ and three Ga3+ atoms to form corner-sharing SeGa3Cu tetrahedra. In the ninth Se2- site, Se2- is bonded to two equivalent Cu1+ and two Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra. In the tenth Se2- site, Se2- is bonded to two equivalent Cu1+ and two Ga3+ atoms to form corner-sharing SeGa2Cu2 tetrahedra. In the eleventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two equivalent Ga3+ atoms. In the twelfth Se2- site, Se2- is bonded to three Cu1+ and one Ga3+ atom to form corner-sharing SeGaCu3 tetrahedra.},
doi = {10.17188/1283025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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