Materials Data on NbCuSe2 by Materials Project
NbCuSe2 is Ilmenite-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Nb3+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with nine equivalent CuSe4 trigonal pyramids, edges with six equivalent NbSe6 pentagonal pyramids, and a faceface with one CuSe4 trigonal pyramid. There are three shorter (2.63 Å) and three longer (2.67 Å) Nb–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 trigonal pyramids that share corners with nine equivalent NbSe6 pentagonal pyramids, corners with six equivalent CuSe4 trigonal pyramids, and a faceface with one NbSe6 pentagonal pyramid. There are one shorter (2.35 Å) and three longer (2.44 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Nb3+ and three equivalent Cu1+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three equivalent Nb3+ and one Cu1+ atom.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1726953
- Report Number(s):
- mp-1220412
- Country of Publication:
- United States
- Language:
- English
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