Materials Data on BaPb3(NO3)8 by Materials Project

Abstract

BaPb3(NO3)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra. There are six shorter (2.87 Å) and six longer (2.94 Å) Ba–O bond lengths. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra and corners with eight equivalent PbO12 cuboctahedra. There are a spread of Pb–O bond distances ranging from 2.81–2.92 Å. 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 equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Pb2+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+, one Pb2+, and one N5+ atom.