Materials Data on Cs2MgH4 by Materials Project
Abstract
Cs2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.29 Å. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.85–1.87 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.
- Authors:
- Contributors:
-
Researcher:
- Publication Date:
- Other Number(s):
- mp-644236
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Cs2MgH4; Cs-H-Mg
- OSTI Identifier:
- 1280411
- DOI:
- 10.17188/1280411
Citation Formats
Persson, Kristin, and Project, Materials. Materials Data on Cs2MgH4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1280411.
Persson, Kristin, & Project, Materials. Materials Data on Cs2MgH4 by Materials Project. United States. doi:10.17188/1280411.
Persson, Kristin, and Project, Materials. 2020.
"Materials Data on Cs2MgH4 by Materials Project". United States. doi:10.17188/1280411. https://www.osti.gov/servlets/purl/1280411. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1280411,
title = {Materials Data on Cs2MgH4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2MgH4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eight H1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.48 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven H1- atoms. There are a spread of Cs–H bond distances ranging from 3.03–3.29 Å. Mg2+ is bonded in a tetrahedral geometry to four H1- atoms. There are a spread of Mg–H bond distances ranging from 1.85–1.87 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to five Cs1+ and one Mg2+ atom. In the third H1- site, H1- is bonded in a distorted single-bond geometry to four Cs1+ and one Mg2+ atom.},
doi = {10.17188/1280411},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}