Materials Data on NbO2 by Materials Project
NbO2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to four O2- atoms to form distorted corner-sharing NbO4 trigonal pyramids. There are a spread of Nb–O bond distances ranging from 1.74–2.23 Å. In the second Nb4+ site, Nb4+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share corners with five equivalent NbO4 trigonal pyramids and edges with two equivalent NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.85–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Nb4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb4+ 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:
- 1280913
- Report Number(s):
- mp-649729
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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