CsYbI3 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(1) and six equivalent I(2) atoms. Yb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing YbI6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Yb(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Yb(1) atoms.
CsYbI3 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(1) and six equivalent I(2) atoms. There is one shorter (3.93 Å) and one longer (3.96 Å) Cs(1)-I(1) bond length. There are a spread of Cs(1)-I(2) bond distances ranging from 3.89-4.16 Å. Yb(1) is bonded to two equivalent I(1) and four equivalent I(2) atoms to form corner-sharing YbI6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. Both Yb(1)-I(1) bond lengths are 3.09 Å. There are two shorter (3.09 Å) and two longer (3.10 Å) Yb(1)-I(2) bond lengths. There are two inequivalent I sites. In the first I site, I(1) is bonded in a 4-coordinate geometry to two equivalent Cs(1) and two equivalent Yb(1) atoms. In the second I site, I(2) is bonded in a 5-coordinate geometry to three equivalent Cs(1) and two equivalent Yb(1) atoms.