BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to one I(2), one I(3), and four equivalent I(1) 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 45-53°. Ca(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) 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 45-53°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms.
BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded to one I(2), one I(3), and four equivalent I(1) 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 45-53°. The Ba(1)-I(2) bond length is 3.51 Å. The Ba(1)-I(3) bond length is 3.49 Å. All Ba(1)-I(1) bond lengths are 3.44 Å. Ca(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) 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 45-53°. Both Ca(1)-I(1) bond lengths are 3.16 Å. There is one shorter (3.20 Å) and one longer (3.23 Å) Ca(1)-I(2) bond length. There is one shorter (3.19 Å) and one longer (3.24 Å) Ca(1)-I(3) bond length. There are three inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms. In the third I site, I(3) is bonded in a trigonal planar geometry to one Ba(1) and two equivalent Ca(1) atoms.