Materials Data on Cs2Hg3I8O by Materials Project
Abstract
Cs2Hg3OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to one O and eight I atoms. The Cs–O bond length is 3.26 Å. There are a spread of Cs–I bond distances ranging from 4.05–4.38 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.93 Å. In the second Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.97 Å) Hg–I bond lengths. O is bonded in a bent 120 degrees geometry to two equivalent Cs atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to two equivalent Cs and one Hg atom. In the second I site, I is bonded in a distorted single-bond geometry to two equivalent Cs and one Hg atom. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs and two equivalent Hg atoms. In the fourth I site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1104408
- 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; Cs2Hg3I8O; Cs-Hg-I-O
- OSTI Identifier:
- 1688934
- DOI:
- https://doi.org/10.17188/1688934
Citation Formats
The Materials Project. Materials Data on Cs2Hg3I8O by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1688934.
The Materials Project. Materials Data on Cs2Hg3I8O by Materials Project. United States. doi:https://doi.org/10.17188/1688934
The Materials Project. 2020.
"Materials Data on Cs2Hg3I8O by Materials Project". United States. doi:https://doi.org/10.17188/1688934. https://www.osti.gov/servlets/purl/1688934. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1688934,
title = {Materials Data on Cs2Hg3I8O by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Hg3OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to one O and eight I atoms. The Cs–O bond length is 3.26 Å. There are a spread of Cs–I bond distances ranging from 4.05–4.38 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.93 Å. In the second Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.97 Å) Hg–I bond lengths. O is bonded in a bent 120 degrees geometry to two equivalent Cs atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to two equivalent Cs and one Hg atom. In the second I site, I is bonded in a distorted single-bond geometry to two equivalent Cs and one Hg atom. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs and two equivalent Hg atoms. In the fourth I site, I is bonded to three equivalent Cs and one Hg atom to form a mixture of distorted corner and edge-sharing ICs3Hg trigonal pyramids. In the fifth I site, I is bonded in a 2-coordinate geometry to one Cs and two Hg atoms.},
doi = {10.17188/1688934},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}