BaCaI4 is Fluorite-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent I(1) and four equivalent I(2) atoms. Ca(1) is bonded in a body-centered cubic 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 to two equivalent Ba(1) and two equivalent Ca(1) atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. 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 corner and edge-sharing IBa2Ca2 tetrahedra.
BaCaI4 is Fluorite-derived structured and crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent I(1) and four equivalent I(2) atoms. All Ba(1)-I(1) bond lengths are 3.59 Å. There are two shorter (3.56 Å) and two longer (3.60 Å) Ba(1)-I(2) bond lengths. Ca(1) is bonded in a body-centered cubic geometry to four equivalent I(1) and four equivalent I(2) atoms. There are two shorter (3.42 Å) and two longer (3.46 Å) Ca(1)-I(1) bond lengths. All Ca(1)-I(2) bond lengths are 3.45 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded to two equivalent Ba(1) and two equivalent Ca(1) atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra. 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 corner and edge-sharing IBa2Ca2 tetrahedra.