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Title: Materials Data on Rb6HgSe4 by Materials Project

Abstract

Rb6HgSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four Se2- atoms to form distorted RbSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra, corners with eight equivalent RbSe4 tetrahedra, and an edgeedge with one HgSe4 tetrahedra. There are three shorter (3.42 Å) and one longer (3.50 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.77 Å. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent RbSe4 tetrahedra and edges with three equivalent RbSe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.81 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Rb1+ and one Hg2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1190907
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; Rb6HgSe4; Hg-Rb-Se
OSTI Identifier:
1718831
DOI:
https://doi.org/10.17188/1718831

Citation Formats

The Materials Project. Materials Data on Rb6HgSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718831.
The Materials Project. Materials Data on Rb6HgSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1718831
The Materials Project. 2020. "Materials Data on Rb6HgSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1718831. https://www.osti.gov/servlets/purl/1718831. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1718831,
title = {Materials Data on Rb6HgSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb6HgSe4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four Se2- atoms to form distorted RbSe4 tetrahedra that share corners with two equivalent HgSe4 tetrahedra, corners with eight equivalent RbSe4 tetrahedra, and an edgeedge with one HgSe4 tetrahedra. There are three shorter (3.42 Å) and one longer (3.50 Å) Rb–Se bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.77 Å. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent RbSe4 tetrahedra and edges with three equivalent RbSe4 tetrahedra. There are three shorter (2.78 Å) and one longer (2.81 Å) Hg–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to six Rb1+ and one Hg2+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Rb1+ and one Hg2+ atom.},
doi = {10.17188/1718831},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}