U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Cs3MgH5 by Materials Project
Abstract
Cs3MgH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.10–3.42 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.87 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.
- Publication Date:
- Other Number(s):
- mp-23947
- 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-H-Mg; Cs3MgH5; crystal structure
- OSTI Identifier:
- 1199821
- DOI:
- https://doi.org/10.17188/1199821
Citation Formats
Materials Data on Cs3MgH5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199821.
Materials Data on Cs3MgH5 by Materials Project. United States. doi:https://doi.org/10.17188/1199821
2020.
"Materials Data on Cs3MgH5 by Materials Project". United States. doi:https://doi.org/10.17188/1199821. https://www.osti.gov/servlets/purl/1199821. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1199821,
title = {Materials Data on Cs3MgH5 by Materials Project},
abstractNote = {Cs3MgH5 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six H1- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.41 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.10–3.42 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.87 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. In the second H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.},
doi = {10.17188/1199821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}