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Title: Materials Data on Cu9Se8 by Materials Project

Abstract

Cu9Se8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.78+ sites. In the first Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.57 Å. In the second Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.29–2.56 Å. In the third Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.29–2.54 Å. In the fourth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.29–2.48 Å. In the fifth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.51 Å. In the sixth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread ofmore » Cu–Se bond distances ranging from 2.30–2.51 Å. In the seventh Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.50 Å. In the eighth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.28–2.48 Å. In the ninth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.32–2.60 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Cu+1.78+ atoms to form distorted SeCu6 octahedra that share corners with three equivalent SeCu4 tetrahedra and edges with six equivalent SeCu6 octahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.78+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.78+ atoms. In the fourth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the fifth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the sixth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the seventh Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form SeCu4 tetrahedra that share corners with three equivalent SeCu6 octahedra and corners with nine SeCu4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–73°.« less

Publication Date:
Other Number(s):
mp-673255
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; Cu9Se8; Cu-Se
OSTI Identifier:
1282355
DOI:
10.17188/1282355

Citation Formats

The Materials Project. Materials Data on Cu9Se8 by Materials Project. United States: N. p., 2013. Web. doi:10.17188/1282355.
The Materials Project. Materials Data on Cu9Se8 by Materials Project. United States. doi:10.17188/1282355.
The Materials Project. 2013. "Materials Data on Cu9Se8 by Materials Project". United States. doi:10.17188/1282355. https://www.osti.gov/servlets/purl/1282355. Pub date:Mon Oct 21 00:00:00 EDT 2013
@article{osti_1282355,
title = {Materials Data on Cu9Se8 by Materials Project},
author = {The Materials Project},
abstractNote = {Cu9Se8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.78+ sites. In the first Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.57 Å. In the second Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.29–2.56 Å. In the third Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.29–2.54 Å. In the fourth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.29–2.48 Å. In the fifth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.51 Å. In the sixth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.51 Å. In the seventh Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.30–2.50 Å. In the eighth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.28–2.48 Å. In the ninth Cu+1.78+ site, Cu+1.78+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.32–2.60 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Cu+1.78+ atoms to form distorted SeCu6 octahedra that share corners with three equivalent SeCu4 tetrahedra and edges with six equivalent SeCu6 octahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.78+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.78+ atoms. In the fourth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the fifth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the sixth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the seventh Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form corner-sharing SeCu4 tetrahedra. In the eighth Se2- site, Se2- is bonded to four Cu+1.78+ atoms to form SeCu4 tetrahedra that share corners with three equivalent SeCu6 octahedra and corners with nine SeCu4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–73°.},
doi = {10.17188/1282355},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2013},
month = {10}
}

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