Materials Data on Na(NbSe2)2 by Materials Project
Na(NbSe2)2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Na(NbSe2)2 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.96 Å) and three longer (2.97 Å) Na–Se bond lengths. There are two inequivalent Nb+3.50+ sites. In the first Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. In the second Nb+3.50+ site, Nb+3.50+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are three shorter (2.62 Å) and three longer (2.65 Å) Nb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 octahedra. In the second Se2- site, Se2- is bonded to three equivalent Na1+ and three equivalent Nb+3.50+ atoms to form a mixture of distorted edge, face, and corner-sharing SeNa3Nb3 pentagonal pyramids. The corner-sharing octahedral tilt angles are 40°. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ 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:
- 1665528
- Report Number(s):
- mp-1221396
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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