BaCaI4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. Ca(1) is bonded in a distorted tetrahedral geometry to two equivalent I(1) and two equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Ca(1) atom.
BaCaI4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. There are two shorter (3.56 Å) and two longer (3.64 Å) Ba(1)-I(1) bond lengths. There are two shorter (3.67 Å) and two longer (3.77 Å) Ba(1)-I(2) bond lengths. Ca(1) is bonded in a distorted tetrahedral geometry to two equivalent I(1) and two equivalent I(2) atoms. Both Ca(1)-I(1) bond lengths are 2.99 Å. Both Ca(1)-I(2) bond lengths are 3.00 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Ca(1) atom. In the second I site, I(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Ca(1) atom.