BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. Ba(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form BaI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with eight equivalent Ba(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom.
BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. Ba(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form BaI6 octahedra that share corners with eight equivalent Ca(1)I6 octahedra and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. Both Ba(1)-I(1) bond lengths are 3.51 Å. There are two shorter (3.43 Å) and two longer (3.45 Å) Ba(1)-I(2) bond lengths. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with eight equivalent Ba(1)I6 octahedra and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 38-55°. Both Ca(1)-I(2) bond lengths are 3.15 Å. All Ca(1)-I(1) bond lengths are 3.22 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom.