U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ag2HgI4 by Materials Project
Abstract
Ag2HgI4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two I ribbons oriented in the (0, 1, 0) direction; one Ag3Hg2I5 sheet oriented in the (0, 0, 1) direction; and one Ag3HgI5 sheet oriented in the (0, 0, 1) direction. In each I ribbon, I1- is bonded in a 2-coordinate geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.81 Å. In the Ag3Hg2I5 sheet, there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with three equivalent HgI4 tetrahedra and corners with nine AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.86–2.99 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.85–3.08 Å. In the third Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.87–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-675242
- 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; Ag2HgI4; Ag-Hg-I
- OSTI Identifier:
- 1282633
- DOI:
- https://doi.org/10.17188/1282633
Citation Formats
The Materials Project. Materials Data on Ag2HgI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1282633.
The Materials Project. Materials Data on Ag2HgI4 by Materials Project. United States. doi:https://doi.org/10.17188/1282633
The Materials Project. 2020.
"Materials Data on Ag2HgI4 by Materials Project". United States. doi:https://doi.org/10.17188/1282633. https://www.osti.gov/servlets/purl/1282633. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1282633,
title = {Materials Data on Ag2HgI4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ag2HgI4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two I ribbons oriented in the (0, 1, 0) direction; one Ag3Hg2I5 sheet oriented in the (0, 0, 1) direction; and one Ag3HgI5 sheet oriented in the (0, 0, 1) direction. In each I ribbon, I1- is bonded in a 2-coordinate geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.81 Å. In the Ag3Hg2I5 sheet, there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with three equivalent HgI4 tetrahedra and corners with nine AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.86–2.99 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.85–3.08 Å. In the third Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.87–3.04 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 1-coordinate geometry to three equivalent I1- atoms. There are one shorter (3.52 Å) and two longer (3.91 Å) Hg–I bond lengths. In the second Hg2+ site, Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with three equivalent AgI4 tetrahedra and corners with six equivalent HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.69–3.28 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to four Hg2+ atoms. In the second I1- site, I1- is bonded to one Ag1+ and three equivalent Hg2+ atoms to form corner-sharing IAgHg3 tetrahedra. In the third I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 tetrahedra. In the fourth I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 tetrahedra. In the fifth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Ag1+ atoms. In the Ag3HgI5 sheet, there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.71–3.02 Å. In the second Ag1+ site, Ag1+ is bonded to four I1- atoms to form corner-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.81–2.97 Å. In the third Ag1+ site, Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with three equivalent HgI4 tetrahedra and corners with nine AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.81–2.96 Å. Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with three equivalent AgI4 tetrahedra and corners with six equivalent HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.83–3.27 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Ag1+ atom. In the second I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 tetrahedra. In the third I1- site, I1- is bonded to four Ag1+ atoms to form corner-sharing IAg4 tetrahedra. In the fourth I1- site, I1- is bonded to three equivalent Ag1+ and one Hg2+ atom to form corner-sharing IAg3Hg tetrahedra. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Hg2+ atoms.},
doi = {10.17188/1282633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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