DOI: 10.17188/1662515
title: Materials Data on H6PbCNF3 by Materials Project

description: CH3NH3Pb2CNH6F6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two methylammonium molecules and one Pb2CNH6F6 sheet oriented in the (0, 0, 1) direction. In the Pb2CNH6F6 sheet, there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–2.63 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–2.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Pb–F bond distances ranging from 2.22–2.68 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 1.48 Å. All C–H bond lengths are 1.09 Å. 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 1.48 Å. All C–H bond lengths are 1.09 Å. 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 are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.06 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 distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.59 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 F1- atom. The H–F bond length is 1.68 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 F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Pb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Pb2+ and one H1+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two Pb2+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Pb2+ and one H1+ atom. In the tenth F1- site, F1- is bonded in a linear geometry to two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted linear geometry to two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a linear geometry to two Pb2+ atoms.