Materials Data on BaH2 by Materials Project
BaH2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ba–H bond distances ranging from 2.61–3.02 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Ba2+ atoms to form HBa4 tetrahedra that share corners with eight equivalent HBa5 square pyramids, corners with eight equivalent HBa4 tetrahedra, edges with six equivalent HBa5 square pyramids, and edges with two equivalent HBa4 tetrahedra. In the second H1- site, H1- is bonded to five equivalent Ba2+ atoms to form distorted HBa5 square pyramids that share corners with eight equivalent HBa5 square pyramids, corners with eight equivalent HBa4 tetrahedra, edges with six equivalent HBa5 square pyramids, and edges with six equivalent HBa4 tetrahedra.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1199683
- Report Number(s):
- mp-23715
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on CaH2 by Materials Project
Materials Data on SrH2 by Materials Project