Materials Data on Cs2PbN2(ClO3)2 by Materials Project

Abstract

Cs2PbN2(O3Cl)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to eight O2- and four equivalent Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.74 Å. There are two shorter (3.57 Å) and two longer (3.97 Å) Cs–Cl bond lengths. Pb2+ is bonded to four equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing PbCl4O4 hexagonal bipyramids. All Pb–O bond lengths are 2.82 Å. All Pb–Cl bond lengths are 2.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.48 Å. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+, one Pb2+, one N5+, and one Cl1- atom. The O–Cl bond length is 3.41 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+, two equivalent Pb2+, and three O2- atoms.