Materials Data on BaBiNO5 by Materials Project

Abstract

BaBiO2NO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.01 Å. Bi3+ is bonded to four O2- atoms to form distorted edge-sharing BiO4 trigonal pyramids. There are three shorter (2.23 Å) and one longer (2.24 Å) Bi–O bond lengths. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N5+ atom.