SrCa2I6 is Rutile-derived structured and crystallizes in the orthorhombic Pbcn space group. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form SrI6 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 51-54°. 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 Sr(1)I6 octahedra, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. 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 Sr(1)I6 octahedra, corners with two equivalent Ca(1)I6 octahedra, corners with four equivalent Ca(2)I6 octahedra, and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. There are three inequivalent I sites. In the first I site, I(1) is bonded in a trigonal planar geometry to one Sr(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Sr(1) and two equivalent Ca(2) atoms. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ca(1), and one Ca(2) atom.
SrCa2I6 is Rutile-derived structured and crystallizes in the orthorhombic Pbcn space group. Sr(1) is bonded to two equivalent I(1), two equivalent I(2), and two equivalent I(3) atoms to form SrI6 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 51-54°. Both Sr(1)-I(1) bond lengths are 3.31 Å. Both Sr(1)-I(2) bond lengths are 3.31 Å. Both Sr(1)-I(3) bond lengths are 3.29 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 Sr(1)I6 octahedra, and edges with two equivalent Ca(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 48-53°. 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 Sr(1)I6 octahedra, corners with two equivalent Ca(1)I6 octahedra, corners with four equivalent Ca(2)I6 octahedra, and edges with two equivalent Sr(1)I6 octahedra. The corner-sharing octahedral tilt angles range from 48-54°. Both Ca(2)-I(3) bond lengths are 3.17 Å. There are two shorter (3.16 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 Sr(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted trigonal planar geometry to one Sr(1) and two equivalent Ca(2) atoms. In the third I site, I(3) is bonded in a distorted trigonal planar geometry to one Sr(1), one Ca(1), and one Ca(2) atom.