Materials Data on CsPb2Cl5 by Materials Project

Abstract

CsPb2Cl5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing PbCl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Pb–Cl bond distances ranging from 2.76–2.99 Å. In the second Pb2+ site, Pb2+ is bonded to six Cl1- atoms to form PbCl6 octahedra that share corners with two equivalent PbCl6 octahedra, a cornercorner with one PbCl5 trigonal bipyramid, an edgeedge with one PbCl5 trigonal bipyramid, and a faceface with one PbCl5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 18°. There are a spread of Pb–Cl bond distances ranging from 2.80–3.05 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Cs1+ and three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and two Pb2+ atoms to form corner-sharing ClCs2Pb2 trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Cs1+ and two Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Cs1+ and two Pb2+ atoms.