Fig. 1: Crystal structure of hydride-based M3HCh antiperovskite (M = Li, Na).
From: Hydride-based antiperovskites with soft anionic sublattices as fast alkali ionic conductors
a Crystal structure of the cubic antiperovskite (space group Pm–3 m). In this study, we obtained Li3HCh (Ch = S, Se, Te) and Na3HCh (Ch = Se, Te), where H– anion (blue; B site) is bonded with Li+/Na+ cations (green) forming HLi6/HNa6 octahedron, while chalcogenide anion (yellow; A site) sits in cuboctahedral coordination site. As opposed to conventional perovskites, the cubic structure is robust in a wide range of compositions. b The orthorhombic anti-GdFeO3 type (space group Pnma) Na3HS with HNa6 octahedral tilting.
