Materials Data on Bi2NO6 by Materials Project

Abstract

Bi2O3NO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four NO3 clusters and two Bi2O3 sheets oriented in the (0, 0, 1) direction. In each NO3 cluster, N5+ is bonded in a distorted single-bond geometry to three O2- atoms. There is one shorter (1.15 Å) and two longer (2.16 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one N5+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In each Bi2O3 sheet, there are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.13 Å) and two longer (2.14 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.50+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Bi+3.50+ atoms.