Materials Data on Cu9Se8 by Materials Project
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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1282355
- Report Number(s):
- mp-673255
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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