Materials Data on Nb4NO3 by Materials Project

Abstract

Nb4NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Nb+2.25+ sites. In the first Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal planar geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.04 Å. There are one shorter (2.05 Å) and one longer (2.10 Å) Nb–O bond lengths. In the second Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.22 Å. There are one shorter (2.01 Å) and one longer (2.12 Å) Nb–O bond lengths. In the third Nb+2.25+ site, Nb+2.25+ is bonded in a distorted trigonal pyramidal geometry to one N3- and three O2- atoms. The Nb–N bond length is 2.12 Å. There are a spread of Nb–O bond distances ranging from 2.01–2.10 Å. In the fourth Nb+2.25+ site, Nb+2.25+ is bonded in a distorted T-shaped geometry to one N3- and two O2- atoms. The Nb–N bond length is 2.03 Å. There are one shorter (1.98 Å) and one longer (2.03 Å) Nb–O bond lengths. N3- is bonded in a distorted tetrahedral geometry to four Nb+2.25+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb+2.25+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Nb+2.25+ atoms.