Materials Data on PbCNO6 by Materials Project

Abstract

PbCNO6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PbCNO6 sheet oriented in the (0, 0, 1) direction. Pb4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.92 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Pb4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb4+ and one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb4+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one N5+ atom.