Materials Data on Ba3Bi6PbSe13 by Materials Project

Abstract

Ba3PbBi6Se13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.55 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.55 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.65 Å. Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–59°. There are a spread of Pb–Se bond distances ranging from 3.07–3.14 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one PbSe6 octahedra, corners with four BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with eight BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Bi–Se bond distances ranging from 2.77–3.22 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 octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.78–3.21 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent PbSe6 octahedra and edges with six BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Bi–Se bond distances ranging from 2.92–3.04 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 octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.75–3.50 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent BiSe6 octahedra, edges with two equivalent PbSe6 octahedra, and edges with seven BiSe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Bi–Se bond distances ranging from 2.76–3.31 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 octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.84–3.12 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to one Ba2+ and five Bi3+ atoms to form SeBaBi5 octahedra that share corners with two equivalent SeBi5Pb octahedra, corners with three SeBa2Bi3 trigonal bipyramids, edges with five SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the third Se2- site, Se2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with five SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, and edges with two equivalent SeBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 8–43°. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi square pyramids that share corners with four SeBa2BiPb2 square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent Pb2+, and one Bi3+ atom to form distorted SeBa2BiPb2 square pyramids that share a cornercorner with one SeBi5Pb octahedra, corners with two equivalent SeBa4Bi square pyramids, corners with four SeBa2Bi3 trigonal bipyramids, corners with two equivalent SeBi3Pb trigonal pyramids, edges with four SeBaBi5 octahedra, edges with three SeBa4Bi square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, corners with four equivalent SeBi3Pb trigonal pyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa2Bi3 square pyramids, edges with two equivalent SeBa2Bi3 trigonal bipyramids, and an edgeedge with one SeBi3Pb trigonal pyramid. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent Pb2+, and one Bi3+ atom. In the eighth Se2- site, Se2- is bonded to one Ba2+ and five Bi3+ atoms to form SeBaBi5 octahedra that share a cornercorner with one SeBa4Bi square pyramid, corners with five SeBa2Bi3 trigonal bipyramids, edges with four equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded to one Pb2+ and five Bi3+ atoms to form SeBi5Pb octahedra that share corners with two equivalent SeBaBi5 octahedra, a cornercorner with one SeBa2BiPb2 square pyramid, corners with two equivalent SeBa2Bi3 trigonal bipyramids, a cornercorner with one SeBi3Pb trigonal pyramid, edges with seven SeBaBi5 octahedra, edges with two equivalent SeBa2BiPb2 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. In the tenth Se2- site, Se2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with four SeBa4Bi square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eleventh Se2- site, Se2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with three SeBa2BiPb2 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three equivalent SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–43°. In the twelfth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with four SeBaBi5 octahedra, corners with four SeBa4Bi square pyramids, corners with three equivalent SeBi3Pb trigonal pyramids, an edgeedge with one SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–44°. In the thirteenth Se2- site, Se2- is bonded to one Pb2+ and three equivalent Bi3+ atoms to form distorted SeBi3Pb trigonal pyramids that share a cornercorner with one SeBi5Pb octahedra, corners with six SeBa2BiPb2 square pyramids, corners with three equivalent SeBa2Bi3 trigonal bipyramids, corners with two equivalent SeBi3Pb trigonal pyramids, an edgeedge with one SeBa2Bi3 square pyramid, and edges with two equivalent SeBi3Pb trigonal pyramids. The corner-sharing octahedral tilt angles are 2°.