CsCaI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(2) and six equivalent I(1) atoms. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Ca(1) atoms.
CsCaI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Cs(1) is bonded in a 8-coordinate geometry to two equivalent I(2) and six equivalent I(1) atoms. There is one shorter (3.90 Å) and one longer (3.92 Å) Cs(1)-I(2) bond length. There are a spread of Cs(1)-I(1) bond distances ranging from 3.89-4.21 Å. Ca(1) is bonded to two equivalent I(2) and four equivalent I(1) atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles range from 22-25°. Both Ca(1)-I(2) bond lengths are 3.13 Å. All Ca(1)-I(1) bond lengths are 3.14 Å. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Ca(1) atoms. In the second I site, I(2) is bonded in a distorted see-saw-like geometry to two equivalent Cs(1) and two equivalent Ca(1) atoms.