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Title: Materials Data on YbHg6As4Br7 by Materials Project

Abstract

YbHg6As4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Br1- atoms to form YbBr6 octahedra that share corners with six equivalent BrHg6Br6 cuboctahedra. All Yb–Br bond lengths are 2.87 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+1.75- and five Br1- atoms. Both Hg–As bond lengths are 2.62 Å. There are a spread of Hg–Br bond distances ranging from 3.18–3.60 Å. There are two inequivalent As+1.75- sites. In the first As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent AsHg3As tetrahedra and a faceface with one BrHg6Br6 cuboctahedra. The As–As bond length is 2.48 Å. In the second As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent BrHg6Br6 cuboctahedra and corners with three equivalent AsHg3As tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Yb2+, four equivalent Hg2+, and one Br1- atom. The Br–Br bond length is 3.69 Å. In the second Br1- site, Br1- is bonded to sixmore » equivalent Hg2+ and six equivalent Br1- atoms to form distorted BrHg6Br6 cuboctahedra that share corners with six equivalent YbBr6 octahedra, corners with six equivalent AsHg3As tetrahedra, and faces with two equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 30°.« less

Publication Date:
Other Number(s):
mp-567301
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; YbHg6As4Br7; As-Br-Hg-Yb
OSTI Identifier:
1272769
DOI:
10.17188/1272769

Citation Formats

The Materials Project. Materials Data on YbHg6As4Br7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272769.
The Materials Project. Materials Data on YbHg6As4Br7 by Materials Project. United States. doi:10.17188/1272769.
The Materials Project. 2020. "Materials Data on YbHg6As4Br7 by Materials Project". United States. doi:10.17188/1272769. https://www.osti.gov/servlets/purl/1272769. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1272769,
title = {Materials Data on YbHg6As4Br7 by Materials Project},
author = {The Materials Project},
abstractNote = {YbHg6As4Br7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Br1- atoms to form YbBr6 octahedra that share corners with six equivalent BrHg6Br6 cuboctahedra. All Yb–Br bond lengths are 2.87 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+1.75- and five Br1- atoms. Both Hg–As bond lengths are 2.62 Å. There are a spread of Hg–Br bond distances ranging from 3.18–3.60 Å. There are two inequivalent As+1.75- sites. In the first As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent AsHg3As tetrahedra and a faceface with one BrHg6Br6 cuboctahedra. The As–As bond length is 2.48 Å. In the second As+1.75- site, As+1.75- is bonded to three equivalent Hg2+ and one As+1.75- atom to form AsHg3As tetrahedra that share corners with three equivalent BrHg6Br6 cuboctahedra and corners with three equivalent AsHg3As tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to one Yb2+, four equivalent Hg2+, and one Br1- atom. The Br–Br bond length is 3.69 Å. In the second Br1- site, Br1- is bonded to six equivalent Hg2+ and six equivalent Br1- atoms to form distorted BrHg6Br6 cuboctahedra that share corners with six equivalent YbBr6 octahedra, corners with six equivalent AsHg3As tetrahedra, and faces with two equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 30°.},
doi = {10.17188/1272769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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