BaCaI4 crystallizes in the monoclinic C2/c 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 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ca2 trigonal pyramids.
BaCaI4 crystallizes in the monoclinic C2/c 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 (3.59 Å) and two longer (3.62 Å) Ba(1)-I(1) bond lengths. There are two shorter (3.55 Å) and two longer (3.63 Å) Ba(1)-I(2) bond lengths. Ca(1) is bonded in a 8-coordinate geometry to four equivalent I(1) and four equivalent I(2) atoms. There are two shorter (3.32 Å) and two longer (3.33 Å) Ca(1)-I(1) bond lengths. There are two shorter (3.33 Å) and two longer (3.44 Å) Ca(1)-I(2) bond lengths. There are two inequivalent I sites. In the first I site, I(1) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded to two equivalent Ba(1) and two equivalent Ca(1) atoms to form a mixture of distorted corner and edge-sharing IBa2Ca2 trigonal pyramids.