Materials Data on Pb3N2 by Materials Project

Abstract

Pb3N2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb3N2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. There are one shorter (2.35 Å) and two longer (2.43 Å) Pb–N bond lengths. In the second Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. There are two shorter (2.33 Å) and one longer (2.35 Å) Pb–N bond lengths. In the third Pb2+ site, Pb2+ is bonded in a distorted trigonal non-coplanar geometry to three N3- atoms. There are one shorter (2.24 Å) and two longer (2.52 Å) Pb–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pb2+ atoms to form distorted NPb4 tetrahedra that share corners with two equivalent NPb5 square pyramids, corners with two equivalent NPb4 tetrahedra, and edges with two equivalent NPb4 tetrahedra. In the second N3- site, N3- is bonded to five Pb2+ atoms to form NPb5 square pyramids that share corners with two equivalent NPb4 tetrahedra and edges with four equivalent NPb5 square pyramids.