Materials Data on CaPbSe2 by Materials Project
CaPbSe2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with six equivalent CaSe6 octahedra, edges with four equivalent CaSe6 octahedra, and edges with eight equivalent PbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Ca–Se bond lengths. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with six equivalent PbSe6 octahedra, edges with four equivalent PbSe6 octahedra, and edges with eight equivalent CaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.05 Å) and two longer (3.06 Å) Pb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ca2+ and four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Ca2+ and two equivalent Pb2+ atoms to form SeCa4Pb2 octahedra that share corners with six equivalent SeCa4Pb2 octahedra and edges with twelve SeCa2Pb4 octahedra. The corner-sharing octahedral tilt angles are 0°.