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Title: Materials Data on TiHg6As4Cl7 by Materials Project

Abstract

TiHg6As4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ti–Cl bond lengths are 2.39 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+2.25- and five Cl1- atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.30–3.52 Å. There are two inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.52 Å. In the second As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-570995
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; TiHg6As4Cl7; As-Cl-Hg-Ti
OSTI Identifier:
1276041
DOI:
https://doi.org/10.17188/1276041

Citation Formats

The Materials Project. Materials Data on TiHg6As4Cl7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276041.
The Materials Project. Materials Data on TiHg6As4Cl7 by Materials Project. United States. doi:https://doi.org/10.17188/1276041
The Materials Project. 2020. "Materials Data on TiHg6As4Cl7 by Materials Project". United States. doi:https://doi.org/10.17188/1276041. https://www.osti.gov/servlets/purl/1276041. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276041,
title = {Materials Data on TiHg6As4Cl7 by Materials Project},
author = {The Materials Project},
abstractNote = {TiHg6As4Cl7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ti–Cl bond lengths are 2.39 Å. Hg2+ is bonded in a 7-coordinate geometry to two As+2.25- and five Cl1- atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Hg–As bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.30–3.52 Å. There are two inequivalent As+2.25- sites. In the first As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form corner-sharing AsHg3As tetrahedra. The As–As bond length is 2.52 Å. In the second As+2.25- site, As+2.25- is bonded to three equivalent Hg2+ and one As+2.25- atom to form corner-sharing AsHg3As tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ and four equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.},
doi = {10.17188/1276041},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}