skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Cu2GeSe3 by Materials Project

Abstract

Cu2GeSe3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.43 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+more » site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.42–2.54 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.42–2.54 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the sixth Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-677105
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; Cu2GeSe3; Cu-Ge-Se
OSTI Identifier:
1283262
DOI:
10.17188/1283262

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu2GeSe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283262.
Persson, Kristin, & Project, Materials. Materials Data on Cu2GeSe3 by Materials Project. United States. doi:10.17188/1283262.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu2GeSe3 by Materials Project". United States. doi:10.17188/1283262. https://www.osti.gov/servlets/purl/1283262. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1283262,
title = {Materials Data on Cu2GeSe3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu2GeSe3 is Enargite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.43 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.43 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five GeSe4 tetrahedra and corners with seven CuSe4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.42–2.54 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra and corners with ten CuSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.42–2.54 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+ and two Ge4+ atoms to form corner-sharing SeCu2Ge2 tetrahedra. In the fifth Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra. In the sixth Se2- site, Se2- is bonded to three Cu1+ and one Ge4+ atom to form corner-sharing SeCu3Ge tetrahedra.},
doi = {10.17188/1283262},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: