Materials Data on Cs2NaUBr6 by Materials Project

Abstract

Cs2NaUBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent UBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.03–4.24 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent UBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Na–Br bond lengths are 2.96 Å. U3+ is bonded to six equivalent Br1- atoms to form UBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All U–Br bond lengths are 2.89 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one U3+ atom.