Materials Data on Cs2NaGaH6 by Materials Project

Abstract

Cs2NaGaH6 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 H1- 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 GaH6 octahedra. All Cs–H bond lengths are 3.06 Å. Na1+ is bonded to six equivalent H1- atoms to form NaH6 octahedra that share corners with six equivalent GaH6 octahedra and faces with eight equivalent CsH12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.50 Å. Ga3+ is bonded to six equivalent H1- atoms to form GaH6 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 Ga–H bond lengths are 1.81 Å. H1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Ga3+ atom.