Materials Data on Rb2CaH4 by Materials Project
Rb2CaH4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 1-coordinate geometry to nine H1- atoms. There are a spread of Rb–H bond distances ranging from 2.92–3.19 Å. Ca2+ is bonded to six H1- atoms to form corner-sharing CaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.26 Å) and two longer (2.31 Å) Ca–H bond lengths. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Ca2+ atom. In the second H1- site, H1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.
- 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:
- 1200130
- Report Number(s):
- mp-24517
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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