Materials Data on CsPPb(IF3)2 by Materials Project

Abstract

CsPbP(IF3)2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to eight F1- atoms to form CsF8 hexagonal bipyramids that share edges with four equivalent CsF8 hexagonal bipyramids and edges with four equivalent PF6 octahedra. All Cs–F bond lengths are 3.49 Å. Pb2+ is bonded to four equivalent I1- and two equivalent F1- atoms to form distorted PbI4F2 octahedra that share corners with two equivalent PF6 octahedra and corners with four equivalent PbI4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pb–I bond lengths are 3.15 Å. Both Pb–F bond lengths are 2.65 Å. P5+ is bonded to six F1- atoms to form PF6 octahedra that share corners with two equivalent PbI4F2 octahedra and edges with four equivalent CsF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.64 Å) and two longer (1.65 Å) P–F bond length. I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom.