Materials Data on Cs3MgH5 by Materials Project
Cs3MgH5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first 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 3.09–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.20 Å. Mg2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Mg–H bond lengths are 1.86 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mg2+ atom. In the second H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1280371
- Report Number(s):
- mp-643895
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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