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Title: Materials Data on H12PbC2(I3N)2 by Materials Project

Abstract

(CH3NH3)2PbI6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four methylammonium molecules and two PbI6 clusters. In each PbI6 cluster, Pb2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Pb–I bond distances ranging from 2.97–3.10 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Pb2+ atom.

Publication Date:
Other Number(s):
mp-1120805
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; H12PbC2(I3N)2; C-H-I-N-Pb
OSTI Identifier:
1722300
DOI:
https://doi.org/10.17188/1722300

Citation Formats

The Materials Project. Materials Data on H12PbC2(I3N)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722300.
The Materials Project. Materials Data on H12PbC2(I3N)2 by Materials Project. United States. doi:https://doi.org/10.17188/1722300
The Materials Project. 2020. "Materials Data on H12PbC2(I3N)2 by Materials Project". United States. doi:https://doi.org/10.17188/1722300. https://www.osti.gov/servlets/purl/1722300. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1722300,
title = {Materials Data on H12PbC2(I3N)2 by Materials Project},
author = {The Materials Project},
abstractNote = {(CH3NH3)2PbI6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four methylammonium molecules and two PbI6 clusters. In each PbI6 cluster, Pb2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Pb–I bond distances ranging from 2.97–3.10 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Pb2+ atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Pb2+ atom.},
doi = {10.17188/1722300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}