DOI: 10.17188/1316960
title: Materials Data on H6PbCI3N by Materials Project

description: CH3NH3PbI3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two methylammonium molecules and one Pb2CNH6I6 framework. In the Pb2CNH6I6 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 0–13°. There are a spread of Pb–I bond distances ranging from 3.23–3.27 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 0–13°. There are a spread of Pb–I bond distances ranging from 3.23–3.27 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 0–13°. There are a spread of Pb–I bond distances ranging from 3.24–3.28 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 0–13°. There are a spread of Pb–I bond distances ranging from 3.23–3.27 Å. There are two inequivalent C2- sites. In the first C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C2- site, C2- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one I1- atom. The H–I bond length is 2.48 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one I1- atom. The H–I bond length is 2.49 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the second I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the third I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the fourth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the seventh I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Pb2+ atoms. In the ninth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the tenth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms. In the eleventh I1- site, I1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the twelfth I1- site, I1- is bonded in a linear geometry to two Pb2+ atoms.