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Title: Materials Data on SnHg6(As2Br3)2 by Materials Project

Abstract

Hg6Sn(As2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.08–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.61 Å. There are a spread of Hg–Br bond distances ranging from 2.98–3.53 Å. Sn4+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are three shorter (2.82 Å) and three longer (3.35 Å) Sn–Br bond lengths. There are four inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedramore » that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 68°. The As–As bond length is 2.46 Å. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. In the third As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. The As–As bond length is 2.46 Å. In the fourth As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom.« less

Publication Date:
Other Number(s):
mp-567185
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; SnHg6(As2Br3)2; As-Br-Hg-Sn
OSTI Identifier:
1273746
DOI:
https://doi.org/10.17188/1273746

Citation Formats

The Materials Project. Materials Data on SnHg6(As2Br3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273746.
The Materials Project. Materials Data on SnHg6(As2Br3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1273746
The Materials Project. 2020. "Materials Data on SnHg6(As2Br3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1273746. https://www.osti.gov/servlets/purl/1273746. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1273746,
title = {Materials Data on SnHg6(As2Br3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg6Sn(As2Br3)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.60 Å. There are a spread of Hg–Br bond distances ranging from 3.08–3.52 Å. In the second Hg2+ site, Hg2+ is bonded to two As+2.50- and four Br1- atoms to form distorted HgAs2Br4 octahedra that share corners with eight HgAs2Br4 octahedra, corners with two AsHg3As tetrahedra, and edges with four equivalent HgAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 11–84°. Both Hg–As bond lengths are 2.61 Å. There are a spread of Hg–Br bond distances ranging from 2.98–3.53 Å. Sn4+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are three shorter (2.82 Å) and three longer (3.35 Å) Sn–Br bond lengths. There are four inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 68°. The As–As bond length is 2.46 Å. In the second As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. In the third As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 71°. The As–As bond length is 2.46 Å. In the fourth As+2.50- site, As+2.50- is bonded to three equivalent Hg2+ and one As+2.50- atom to form AsHg3As tetrahedra that share corners with three equivalent HgAs2Br4 octahedra and corners with three equivalent AsHg3As tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Hg2+ and one Sn4+ atom.},
doi = {10.17188/1273746},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}