Materials Data on K3Nb2Cu3S8 by Materials Project
K3Cu3Nb2S8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.72 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.32–3.55 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with three CuS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.29–2.32 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 two equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. 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. All Cu–S bond lengths are 2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four K1+, one Nb5+, and one Cu1+ atom to form a mixture of distorted corner and edge-sharing SK4NbCu octahedra. The corner-sharing octahedra tilt angles range from 0–70°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Nb5+, and one Cu1+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, one Nb5+, and two Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two K1+, one Nb5+, and two Cu1+ atoms.
- 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:
- 1276844
- Report Number(s):
- mp-581419
- Country of Publication:
- United States
- Language:
- English
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