Materials Data on Nb14S5 by Materials Project
Nb14S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are fourteen inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.69 Å. In the second Nb site, Nb is bonded in a 3-coordinate geometry to three S atoms. There are one shorter (2.52 Å) and two longer (2.56 Å) Nb–S bond lengths. In the third Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.50 Å. In the fourth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.51 Å. In the fifth Nb site, Nb is bonded in an L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.48 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.50–2.77 Å. In the seventh Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.64 Å) and one longer (2.74 Å) Nb–S bond lengths. In the eighth Nb site, Nb is bonded in a distorted L-shaped geometry to two S atoms. There are one shorter (2.58 Å) and one longer (2.62 Å) Nb–S bond lengths. In the ninth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Nb–S bond distances ranging from 2.53–2.75 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.58 Å) and two longer (2.60 Å) Nb–S bond lengths. In the eleventh Nb site, Nb is bonded in a distorted single-bond geometry to one S atom. The Nb–S bond length is 2.70 Å. In the twelfth Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent S atoms. Both Nb–S bond lengths are 2.58 Å. In the thirteenth Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. All Nb–S bond lengths are 2.55 Å. In the fourteenth Nb site, Nb is bonded to five S atoms to form distorted edge-sharing NbS5 trigonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.59 Å. There are five inequivalent S sites. In the first S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the second S site, S is bonded to seven Nb atoms to form a mixture of distorted corner, edge, and face-sharing SNb7 pentagonal bipyramids. In the third S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fourth S site, S is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth S site, S is bonded in a 8-coordinate geometry to eight Nb 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:
- 1283805
- Report Number(s):
- mp-683941
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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