Materials Data on Pb6CNO11 by Materials Project

Abstract

Pb6CNO11 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb6CNO11 sheets oriented in the (0, 0, 1) direction. there are six inequivalent Pb+2.33+ sites. In the first Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.83 Å. In the second Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.35 Å) and two longer (2.50 Å) Pb–O bond lengths. In the third Pb+2.33+ site, Pb+2.33+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.29 Å) and one longer (2.35 Å) Pb–O bond lengths. In the fourth Pb+2.33+ site, Pb+2.33+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.76 Å. In the fifth Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.65 Å. In the sixth Pb+2.33+ site, Pb+2.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Pb–O bond lengths. C3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.29 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb+2.33+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.33+ and one N5+ atom. In the fourth O2- site, O2- is bonded to four Pb+2.33+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Pb+2.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.33+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Pb+2.33+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+2.33+ and one C3+ atom.