DOE OSTI2020
(CH2)4(CH3)2(CH3NH3)2(CH3NH2)2Pb3I10 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of sixteen methane molecules; eight methane molecules; eight methylammonium molecules; eight methylammonium molecules; and two Pb3I10 sheets oriented in the (0, 1, 0) direction. In each Pb3I10 sheet, there are two 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 9–13°. There are a spread of Pb–I bond distances ranging from 3.19–3.28 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 9–15°. There are a spread of Pb–I bond distances ranging from 3.10–3.34 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the second I1- site, I1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two equivalent Pb2+ atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom.