Materials Data on Nb3GeS6 by Materials Project
Nb3GeS6 is Ilmenite-like structured and crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent GeS6 octahedra and edges with six NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Nb–S bond lengths are 2.49 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share edges with six equivalent NbS6 pentagonal pyramids and faces with two equivalent GeS6 octahedra. All Nb–S bond lengths are 2.50 Å. Ge4+ is bonded to six equivalent S2- atoms to form distorted GeS6 octahedra that share corners with twelve equivalent NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Ge–S bond lengths are 2.68 Å. S2- is bonded to three Nb+2.67+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing SNb3Ge trigonal pyramids.
- 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:
- 1312130
- Report Number(s):
- mp-867739
- Country of Publication:
- United States
- Language:
- English
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