Materials Data on PbN6 by Materials Project

Abstract

Pb(N3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.60–2.97 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.64–2.94 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight N+0.33- atoms. There are a spread of Pb–N bond distances ranging from 2.58–2.95 Å. There are eighteen inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the third N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the fifth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.18 Å) and one longer (1.20 Å) N–N bond length. In the sixth N+0.33- site, N+0.33- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and one N+0.33- atom. The N–N bond length is 1.17 Å. In the seventh N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. In the eighth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the ninth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. In the tenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.20 Å. In the eleventh N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.18 Å. In the twelfth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Pb2+ and one N+0.33- atom. In the thirteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom. In the fourteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two Pb2+ and one N+0.33- atom. In the fifteenth N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to three Pb2+ and one N+0.33- atom. The N–N bond length is 1.20 Å. In the sixteenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the seventeenth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. In the eighteenth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one N+0.33- atom.