Materials Data on K2Sb9PbSe15 by Materials Project

Abstract

K2PbSb9Se15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.86 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.73 Å. There are nine inequivalent Sb+2.89+ sites. In the first Sb+2.89+ site, Sb+2.89+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share a cornercorner with one SbSe6 octahedra, edges with two equivalent SbSe6 octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sb–Se bond distances ranging from 2.66–2.94 Å. In the second Sb+2.89+ site, Sb+2.89+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.53–3.36 Å. In the third Sb+2.89+ site, Sb+2.89+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with six SbSe6 octahedra, edges with four SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–83°. There are a spread of Sb–Se bond distances ranging from 2.69–3.09 Å. In the fourth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three SbSe6 octahedra, edges with seven SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Sb–Se bond distances ranging from 2.83–3.11 Å. In the fifth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with three SbSe5 square pyramids, edges with four equivalent SbSe6 octahedra, and edges with five SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.67–3.37 Å. In the sixth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form distorted SbSe6 square pyramids that share corners with two equivalent SbSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Se bond distances ranging from 2.69–3.40 Å. In the seventh Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Sb–Se bond distances ranging from 2.77–3.15 Å. In the eighth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with four equivalent SbSe5 square pyramids, edges with four SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sb–Se bond distances ranging from 2.63–3.33 Å. In the ninth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with two equivalent SbSe5 square pyramids, edges with eight SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sb–Se bond distances ranging from 2.86–2.99 Å. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+ and three Sb+2.89+ atoms to form distorted SeK2Sb3 trigonal bipyramids that share corners with three SeSb6 octahedra, corners with four SeK4Sb square pyramids, edges with three SeSb6 octahedra, edges with two SeK4Sb square pyramids, and edges with two equivalent SeK2Sb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one K1+ and five Sb+2.89+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Sb+2.89+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sb+2.89+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pb2+, and one Sb+2.89+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sb+2.89+ atoms. In the seventh Se2- site, Se2- is bonded to four K1+ and one Sb+2.89+ atom to form SeK4Sb square pyramids that share corners with two equivalent SeK2Sb3 square pyramids, corners with two equivalent SeK2Sb3 trigonal bipyramids, corners with two equivalent SeKSb2Pb trigonal pyramids, edges with three SeK4Sb square pyramids, and an edgeedge with one SeK2Sb3 trigonal bipyramid. In the eighth Se2- site, Se2- is bonded to six Sb+2.89+ atoms to form SeSb6 octahedra that share a cornercorner with one SeK2Sb3 trigonal bipyramid, edges with six SeSb6 octahedra, and edges with two equivalent SeK2Sb3 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded to six Sb+2.89+ atoms to form distorted SeSb6 octahedra that share a cornercorner with one SeK2Sb3 square pyramid, corners with two equivalent SeKSb2Pb trigonal pyramids, edges with four equivalent SeSb6 octahedra, edges with two equivalent SeK2Sb3 square pyramids, and an edgeedge with one SeKSb2Pb trigonal pyramid. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Sb+2.89+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Pb2+ and four Sb+2.89+ atoms. In the twelfth Se2- site, Se2- is bonded to two equivalent K1+ and three Sb+2.89+ atoms to form distorted SeK2Sb3 square pyramids that share a cornercorner with one SeSb6 octahedra, corners with two equivalent SeK4Sb square pyramids, corners with two equivalent SeK2Sb3 trigonal bipyramids, edges with two equivalent SeSb6 octahedra, edges with three SeK4Sb square pyramids, and an edgeedge with one SeK2Sb3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Sb+2.89+ atoms. In the fourteenth Se2- site, Se2- is bonded to six Sb+2.89+ atoms to form distorted SeSb6 octahedra that share corners with two equivalent SeK2Sb3 trigonal bipyramids, edges with four SeSb6 octahedra, and an edgeedge with one SeK2Sb3 trigonal bipyramid. In the fifteenth Se2- site, Se2- is bonded to one K1+, one Pb2+, and two equivalent Sb+2.89+ atoms to form distorted SeKSb2Pb trigonal pyramids that share corners with two equivalent SeSb6 octahedra, corners with two equivalent SeK4Sb square pyramids, corners with two equivalent SeKSb2Pb trigonal pyramids, and an edgeedge with one SeSb6 octahedra. The corner-sharing octahedral tilt angles are 6°.