Ba2CaI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. Ba(1) is bonded to six equivalent I(1) atoms to form BaI6 octahedra that share corners with six equivalent Ca(1)I6 octahedra and edges with three equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles are 48°. Ca(1) is bonded to six equivalent I(1) atoms to form CaI6 octahedra that share corners with twelve equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles are 48°. I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ca(1) atom.
Ba2CaI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. Ba(1) is bonded to six equivalent I(1) atoms to form BaI6 octahedra that share corners with six equivalent Ca(1)I6 octahedra and edges with three equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ba(1)-I(1) bond lengths are 3.47 Å. Ca(1) is bonded to six equivalent I(1) atoms to form CaI6 octahedra that share corners with twelve equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca(1)-I(1) bond lengths are 3.20 Å. I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ca(1) atom.