Tetrahydrides crystallizing in the ThCr2Si2structure type have been predicted to become stable for a plethora of metals under pressure, and some have recently been synthesized. Through detailed first‐principles investigations we show that the metal atoms within these
Here, the combination of theoretical computations followed by rapid experimental screening and in situ diffraction studies is demonstrated as a powerful strategy for novel compounds discovery. When applied for the previously “empty” Na−Zn−Bi system, such an approach led to four novel phases. The compositional space of this system was rapidly screened via the hydride route method and the theoretically predicted NaZnBi (PbClF type,
- Award ID(s):
- 1944551
- NSF-PAR ID:
- 10360634
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Chemistry – A European Journal
- Volume:
- 27
- Issue:
- 64
- ISSN:
- 0947-6539
- Page Range / eLocation ID:
- p. 15954-15966
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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