U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs2HgF4 by Materials Project
Abstract
Cs2HgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.37 Å. Hg2+ is bonded to six F1- atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.38 Å) Hg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of corner, edge, and face-sharing FCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second F1- site, F1- is bonded to five equivalent Cs1+ and one Hg2+ atom to form distorted FCs5Hg octahedra that share corners with seventeen FCs4Hg2 octahedra, edges with eight equivalent FCs5Hg octahedra, and faces with four equivalent FCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
- Publication Date:
- Other Number(s):
- mp-8963
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Cs-F-Hg; Cs2HgF4; crystal structure
- OSTI Identifier:
- 1312868
- DOI:
- https://doi.org/10.17188/1312868
Citation Formats
Materials Data on Cs2HgF4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1312868.
Materials Data on Cs2HgF4 by Materials Project. United States. doi:https://doi.org/10.17188/1312868
2020.
"Materials Data on Cs2HgF4 by Materials Project". United States. doi:https://doi.org/10.17188/1312868. https://www.osti.gov/servlets/purl/1312868. Pub date:Thu Jul 16 04:00:00 UTC 2020
@article{osti_1312868,
title = {Materials Data on Cs2HgF4 by Materials Project},
abstractNote = {Cs2HgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 2.96–3.37 Å. Hg2+ is bonded to six F1- atoms to form corner-sharing HgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.27 Å) and four longer (2.38 Å) Hg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Cs1+ and two equivalent Hg2+ atoms to form a mixture of corner, edge, and face-sharing FCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second F1- site, F1- is bonded to five equivalent Cs1+ and one Hg2+ atom to form distorted FCs5Hg octahedra that share corners with seventeen FCs4Hg2 octahedra, edges with eight equivalent FCs5Hg octahedra, and faces with four equivalent FCs4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.},
doi = {10.17188/1312868},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}