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Title: Materials Data on Ba3InHg10 by Materials Project

Abstract

Ba3Hg10In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Hg atoms to form distorted face-sharing BaHg12 cuboctahedra. There are four shorter (3.62 Å) and eight longer (3.96 Å) Ba–Hg bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.78 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, three equivalent Hg, and one In atom. There are two shorter (3.05 Å) and one longer (3.14 Å) Hg–Hg bond lengths. The Hg–In bond length is 3.10 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five Ba and five Hg atoms. There are one shorter (2.93 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba, two equivalent Hg, and two equivalent In atoms. Both Hg–In bond lengths are 3.24 Å. In is bonded in a distorted body-centered cubic geometrymore » to eight Hg atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1103999
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba3InHg10; Ba-Hg-In
OSTI Identifier:
1740714
DOI:
https://doi.org/10.17188/1740714

Citation Formats

The Materials Project. Materials Data on Ba3InHg10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740714.
The Materials Project. Materials Data on Ba3InHg10 by Materials Project. United States. doi:https://doi.org/10.17188/1740714
The Materials Project. 2020. "Materials Data on Ba3InHg10 by Materials Project". United States. doi:https://doi.org/10.17188/1740714. https://www.osti.gov/servlets/purl/1740714. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1740714,
title = {Materials Data on Ba3InHg10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba3Hg10In crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Hg atoms to form distorted face-sharing BaHg12 cuboctahedra. There are four shorter (3.62 Å) and eight longer (3.96 Å) Ba–Hg bond lengths. In the second Ba site, Ba is bonded in a 6-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.78 Å. There are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, three equivalent Hg, and one In atom. There are two shorter (3.05 Å) and one longer (3.14 Å) Hg–Hg bond lengths. The Hg–In bond length is 3.10 Å. In the second Hg site, Hg is bonded in a 10-coordinate geometry to five Ba and five Hg atoms. There are one shorter (2.93 Å) and one longer (3.09 Å) Hg–Hg bond lengths. In the third Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba, two equivalent Hg, and two equivalent In atoms. Both Hg–In bond lengths are 3.24 Å. In is bonded in a distorted body-centered cubic geometry to eight Hg atoms.},
doi = {10.17188/1740714},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}