Materials Data on H6PbCI3N by Materials Project

Abstract

CH3NH3PbI3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of four methylammonium molecules and one PbI3 framework. In the PbI3 framework, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Pb–I bond distances ranging from 3.18–3.29 Å. In the second Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 7–31°. There are a spread of Pb–I bond distances ranging from 3.18–3.29 Å. In the third Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Pb–I bond distances ranging from 3.21–3.30 Å. In the fourth Pb2+ site, Pb2+ is bonded to six I1- atoms to form corner-sharing PbI6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Pb–I bond distances ranging from 3.21–3.30 Å. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the third I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the fourth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the fifth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the sixth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the seventh I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the eighth I1- site, I1- is bonded in a bent 150 degrees geometry to two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the tenth I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the eleventh I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms.