Materials Data on Cs2NaInH6 by Materials Project

Abstract

Cs2NaInH6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent H+0.67- atoms to form CsH12 cuboctahedra that share corners with twelve equivalent CsH12 cuboctahedra, faces with six equivalent CsH12 cuboctahedra, faces with four equivalent NaH6 octahedra, and faces with four equivalent InH6 octahedra. All Cs–H bond lengths are 3.16 Å. Na1+ is bonded to six equivalent H+0.67- atoms to form NaH6 octahedra that share corners with six equivalent InH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.46 Å. In1+ is bonded to six equivalent H+0.67- atoms to form InH6 octahedra that share corners with six equivalent NaH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–H bond lengths are 2.00 Å. H+0.67- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one In1+ atom.