Materials Data on Ca2CdSb2 by Materials Project

Ca2CdSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb3- atoms to form distorted CaSb6 octahedra that share corners with two equivalent CaSb6 octahedra, corners with seven equivalent CaSb5 square pyramids, corners with six equivalent CdSb4 tetrahedra, edges with six equivalent CaSb6 octahedra, an edgeedge with one CaSb5 square pyramid, edges with three equivalent CdSb4 tetrahedra, and a faceface with one CaSb5 square pyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ca–Sb bond distances ranging from 3.21–3.78 Å. In the second Ca2+ site, Ca2+ is bonded to five Sb3- atoms to form CaSb5 square pyramids that share corners with seven equivalent CaSb6 octahedra, corners with four equivalent CaSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, edges with four equivalent CaSb5 square pyramids, edges with four equivalent CdSb4 tetrahedra, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Ca–Sb bond distances ranging from 3.17–3.24 Å. Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six equivalent CaSb6 octahedra, corners with two equivalent CaSb5 square pyramids, corners with four equivalent CdSb4 tetrahedra, edges with three equivalent CaSb6 octahedra, and edges with four equivalent CaSb5 square pyramids. The corner-sharing octahedra tilt angles range from 25–70°. There are a spread of Cd–Sb bond distances ranging from 2.87–3.04 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ca2+ and two equivalent Cd2+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Cd2+ atoms.