Materials Data on Nb12N11 by Materials Project
Nb12N11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Nb+2.75+ sites. In the first Nb+2.75+ site, Nb+2.75+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with six equivalent NbN5 square pyramids, edges with eight NbN6 octahedra, and edges with four NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.20–2.27 Å. In the second Nb+2.75+ site, Nb+2.75+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with three equivalent NbN6 octahedra, corners with six NbN5 square pyramids, edges with six NbN6 octahedra, and edges with two NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Nb–N bond distances ranging from 2.20–2.31 Å. In the third Nb+2.75+ site, Nb+2.75+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN6 octahedra, corners with four equivalent NbN5 square pyramids, edges with five NbN6 octahedra, and edges with three NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.23 Å) and one longer (2.29 Å) Nb–N bond lengths. In the fourth Nb+2.75+ site, Nb+2.75+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with four NbN6 octahedra, corners with two equivalent NbN5 square pyramids, edges with four NbN6 octahedra, and edges with eight NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–N bond distances ranging from 2.18–2.24 Å. In the fifth Nb+2.75+ site, Nb+2.75+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with three equivalent NbN6 octahedra, corners with three equivalent NbN5 square pyramids, edges with seven NbN6 octahedra, and edges with five NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–N bond distances ranging from 2.20–2.27 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.
- 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:
- 1705503
- Report Number(s):
- mp-1220830
- Country of Publication:
- United States
- Language:
- English
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