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Title: Materials Data on Mo6PbI14 by Materials Project

Abstract

Mo6PbI14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one PbI6 octahedra and edges with four equivalent MoI5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Pb2+ is bonded to six equivalent I1- atoms to form PbI6 octahedra that share corners with six equivalent MoI5 square pyramids. All Pb–I bond lengths are 3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Mo2+ and one Pb2+ atom.

Publication Date:
Other Number(s):
mp-569225
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; Mo6PbI14; I-Mo-Pb
OSTI Identifier:
1274992
DOI:
10.17188/1274992

Citation Formats

The Materials Project. Materials Data on Mo6PbI14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1274992.
The Materials Project. Materials Data on Mo6PbI14 by Materials Project. United States. doi:10.17188/1274992.
The Materials Project. 2020. "Materials Data on Mo6PbI14 by Materials Project". United States. doi:10.17188/1274992. https://www.osti.gov/servlets/purl/1274992. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1274992,
title = {Materials Data on Mo6PbI14 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo6PbI14 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five I1- atoms to form MoI5 square pyramids that share a cornercorner with one PbI6 octahedra and edges with four equivalent MoI5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–I bond distances ranging from 2.79–2.91 Å. Pb2+ is bonded to six equivalent I1- atoms to form PbI6 octahedra that share corners with six equivalent MoI5 square pyramids. All Pb–I bond lengths are 3.29 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second I1- site, I1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Mo2+ and one Pb2+ atom.},
doi = {10.17188/1274992},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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