Materials Data on Cs3Bi7Se12 by Materials Project

Abstract

Cs3Bi7Se12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.92 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–3.90 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Bi–Se bond distances ranging from 2.85–3.15 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Bi–Se bond distances ranging from 2.82–3.25 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.85–3.13 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.82–3.25 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.90–3.09 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Bi–Se bond distances ranging from 2.84–3.15 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Bi–Se bond distances ranging from 2.92–3.02 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form SeCs2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with six SeCsBi4 trigonal bipyramids, edges with four SeCs3Bi3 octahedra, edges with two equivalent SeCs2Bi3 square pyramids, and edges with two SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the second Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three SeCs2Bi3 square pyramids, edges with six SeBi6 octahedra, an edgeedge with one SeCs2Bi3 square pyramid, and edges with four SeCsBi4 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form SeCs2Bi3 square pyramids that share corners with two equivalent SeBi6 octahedra, corners with seven SeCsBi4 trigonal bipyramids, edges with three SeBi6 octahedra, edges with two equivalent SeCs2Bi3 square pyramids, and an edgeedge with one SeCs2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the sixth Se2- site, Se2- is bonded to three Cs1+ and three Bi3+ atoms to form distorted SeCs3Bi3 octahedra that share corners with two equivalent SeBi6 octahedra, corners with five SeCsBi4 trigonal bipyramids, edges with five SeBi6 octahedra, and edges with two equivalent SeCs2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the seventh Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form SeCsBi4 trigonal bipyramids that share corners with two equivalent SeCs3Bi3 octahedra, corners with three SeCs2Bi3 square pyramids, corners with three SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeCs2Bi3 square pyramid, and edges with two equivalent SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. In the eighth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SeCs2Bi3 trigonal bipyramids that share a cornercorner with one SeBi6 octahedra, corners with four SeCs2Bi3 square pyramids, an edgeedge with one SeCs2Bi3 square pyramid, and edges with six SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the ninth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form SeCsBi4 trigonal bipyramids that share a cornercorner with one SeCs3Bi3 octahedra, corners with two equivalent SeCs2Bi3 square pyramids, corners with five SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, and edges with three SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Cs1+ and three Bi3+ atoms to form distorted SeCs2Bi3 trigonal bipyramids that share corners with three SeCs3Bi3 octahedra, corners with four SeCs2Bi3 square pyramids, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeCs2Bi3 square pyramid, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–42°. In the twelfth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeCs3Bi3 octahedra, corners with two SeCs2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with four SeCs2Bi3 square pyramids, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°.