BaCa2I6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Ba(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form BaI6 octahedra that share corners with two equivalent Ca(2)I6 octahedra, corners with six equivalent Ca(1)I6 octahedra, and edges with two equivalent Ca(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with two equivalent Ca(2)I6 octahedra, corners with six equivalent Ba(1)I6 octahedra, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. In the second Ca site, Ca(2) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form CaI6 octahedra that share corners with two equivalent Ba(1)I6 octahedra, corners with two equivalent Ca(1)I6 octahedra, corners with four equivalent Ca(2)I6 octahedra, and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. There are three 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 one Ba(1) and two equivalent Ca(2) atoms. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Ca(2) atom.
BaCa2I6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. Ba(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form BaI6 octahedra that share corners with two equivalent Ca(2)I6 octahedra, corners with six equivalent Ca(1)I6 octahedra, and edges with two equivalent Ca(2)I6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. Both Ba(1)-I(1) bond lengths are 3.47 Å. Both Ba(1)-I(2) bond lengths are 3.47 Å. Both Ba(1)-I(3) bond lengths are 3.45 Å. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to two equivalent I(3) and four equivalent I(1) atoms to form CaI6 octahedra that share corners with two equivalent Ca(2)I6 octahedra, corners with six equivalent Ba(1)I6 octahedra, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 44-54°. Both Ca(1)-I(3) bond lengths are 3.19 Å. There are two shorter (3.14 Å) and two longer (3.17 Å) Ca(1)-I(1) bond lengths. In the second Ca site, Ca(2) is bonded to two equivalent I(3) and four equivalent I(2) atoms to form CaI6 octahedra that share corners with two equivalent Ba(1)I6 octahedra, corners with two equivalent Ca(1)I6 octahedra, corners with four equivalent Ca(2)I6 octahedra, and edges with two equivalent Ba(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 44-57°. Both Ca(2)-I(3) bond lengths are 3.18 Å. There are two shorter (3.17 Å) and two longer (3.18 Å) Ca(2)-I(2) bond lengths. There are three 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 one Ba(1) and two equivalent Ca(2) atoms. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Ca(2) atom.