Materials Data on NaNb(CuS2)2 by Materials Project
NaNb(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.84–3.37 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.35 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.37 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.38 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Nb5+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Nb5+, and two Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+, one Nb5+, and three Cu1+ 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:
- 1277940
- Report Number(s):
- mp-6181
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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