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Title: Materials Data on Hg(Mo3Cl7)2 by Materials Project

Abstract

Hg(Mo3Cl7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one HgCl6 octahedra and edges with four equivalent MoCl5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.48 Å) and two longer (2.49 Å) Mo–Cl bond lengths. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent MoCl5 square pyramids. All Hg–Cl bond lengths are 2.74 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms.

Publication Date:
Other Number(s):
mp-27779
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; Hg(Mo3Cl7)2; Cl-Hg-Mo
OSTI Identifier:
1201959
DOI:
https://doi.org/10.17188/1201959

Citation Formats

The Materials Project. Materials Data on Hg(Mo3Cl7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201959.
The Materials Project. Materials Data on Hg(Mo3Cl7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1201959
The Materials Project. 2020. "Materials Data on Hg(Mo3Cl7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1201959. https://www.osti.gov/servlets/purl/1201959. Pub date:Sat May 30 00:00:00 EDT 2020
@article{osti_1201959,
title = {Materials Data on Hg(Mo3Cl7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg(Mo3Cl7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one HgCl6 octahedra and edges with four equivalent MoCl5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.48 Å) and two longer (2.49 Å) Mo–Cl bond lengths. Hg2+ is bonded to six equivalent Cl1- atoms to form HgCl6 octahedra that share corners with six equivalent MoCl5 square pyramids. All Hg–Cl bond lengths are 2.74 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms.},
doi = {10.17188/1201959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}