Materials Data on KNa3H4 by Materials Project
KNa3H4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K1+ is bonded to six H1- atoms to form KH6 octahedra that share corners with six equivalent KH6 octahedra and edges with twelve equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–H bond lengths are 2.56 Å. Na1+ is bonded to six H1- atoms to form NaH6 octahedra that share corners with six equivalent NaH6 octahedra, edges with four equivalent KH6 octahedra, and edges with eight equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.56 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Na1+ atoms to form HNa6 octahedra that share corners with six equivalent HNa6 octahedra and edges with twelve HK2Na4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All H–Na bond lengths are 2.56 Å. In the third H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth H1- site, H1- is bonded to two equivalent K1+ and four equivalent Na1+ atoms to form HK2Na4 octahedra that share corners with six equivalent HK2Na4 octahedra and edges with twelve HNa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
- 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:
- 1738345
- Report Number(s):
- mp-1078554
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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