Materials Data on NbNO by Materials Project
NbON crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing NbN3O3 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are two shorter (2.05 Å) and one longer (2.17 Å) Nb–N bond lengths. There are a spread of Nb–O bond distances ranging from 1.96–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing NbN4O2 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Nb–N bond distances ranging from 2.00–2.29 Å. There are one shorter (1.93 Å) and one longer (2.16 Å) Nb–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to three Nb5+ atoms. In the second N3- site, N3- is bonded to four Nb5+ atoms to form a mixture of distorted edge and corner-sharing NNb4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ 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:
- 1289445
- Report Number(s):
- mp-754495
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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