Materials Data on CaUI6 by Materials Project
CaUI6 is Upper Bainite-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent UI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–I bond lengths are 3.17 Å. U4+ is bonded to six equivalent I1- atoms to form UI6 octahedra that share corners with six equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All U–I bond lengths are 3.02 Å. I1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one U4+ atom.
36 MATERIALS SCIENCE↗