Materials Data on Cu9Se5 by Materials Project
Cu9Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ 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 2.46–2.50 Å. In the second Cu+1.11+ site, Cu+1.11+ 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 2.47–2.49 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Cu–Se bond lengths. In the fourth Cu+1.11+ site, Cu+1.11+ 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 2.48–2.51 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the sixth Cu+1.11+ site, Cu+1.11+ 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 2.48–2.51 Å. In the seventh Cu+1.11+ site, Cu+1.11+ 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 2.46–2.49 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.49 Å. In the ninth Cu+1.11+ site, Cu+1.11+ 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 2.47–2.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a body-centered cubic geometry to eight Cu+1.11+ atoms. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Cu+1.11+ atoms.
- 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:
- 1282367
- Report Number(s):
- mp-673655
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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