Materials Data on Nb5(NO)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754697· OSTI ID:1754697

Nb5(NO)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to two N3- and three O2- atoms to form NbN2O3 square pyramids that share corners with six NbN2O3 square pyramids and edges with seven NbN3O2 square pyramids. There are one shorter (2.21 Å) and one longer (2.32 Å) Nb–N bond lengths. There are two shorter (2.23 Å) and one longer (2.41 Å) Nb–O bond lengths. In the second Nb2+ site, Nb2+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.13 Å) and one longer (2.21 Å) Nb–N bond lengths. There are one shorter (2.30 Å) and one longer (2.72 Å) Nb–O bond lengths. In the third Nb2+ site, Nb2+ is bonded to three N3- and two O2- atoms to form NbN3O2 square pyramids that share corners with six NbN3O2 square pyramids and edges with seven NbN2O3 square pyramids. There are two shorter (2.21 Å) and one longer (2.25 Å) Nb–N bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Nb–O bond lengths. In the fourth Nb2+ site, Nb2+ is bonded to three N3- and two O2- atoms to form a mixture of edge and corner-sharing NbN3O2 square pyramids. All Nb–N bond lengths are 2.22 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Nb–O bond lengths. In the fifth Nb2+ site, Nb2+ is bonded to two N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing NbN2O3 square pyramids. There are one shorter (2.18 Å) and one longer (2.33 Å) Nb–N bond lengths. There are one shorter (2.22 Å) and two longer (2.23 Å) Nb–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb2+ atoms to form distorted NNb6 octahedra that share a cornercorner with one ONb6 octahedra, corners with three NNb6 octahedra, edges with three equivalent NNb6 octahedra, and edges with three equivalent ONb6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. In the second N3- site, N3- is bonded to six Nb2+ atoms to form NNb6 octahedra that share a cornercorner with one ONb6 octahedra, corners with three NNb6 octahedra, edges with three equivalent NNb6 octahedra, and edges with three equivalent ONb6 octahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Nb2+ atoms to form ONb6 octahedra that share corners with two NNb6 octahedra, corners with two equivalent ONb6 octahedra, and edges with six NNb6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to six Nb2+ atoms.

• 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: 1754697
• Report Number(s): mp-1220538
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-Nb-O
Nb5(NO)2
crystal structure