Materials Data on Ba(BiS2)2 by Materials Project

Abstract

Ba(BiS2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (3.29 Å) and three longer (3.59 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are six shorter (3.29 Å) and three longer (3.59 Å) Ba–S bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are three shorter (3.25 Å) and six longer (3.54 Å) Ba–S bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.33 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.23–3.33 Å. There are six inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four BiS6 octahedra, an edgeedge with one BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–87°. There are a spread of Bi–S bond distances ranging from 2.58–3.02 Å. In the second Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with four BiS6 octahedra, an edgeedge with one BiS6 octahedra, and edges with two equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–87°. There are a spread of Bi–S bond distances ranging from 2.59–3.02 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four BiS5 square pyramids, edges with four BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Bi–S bond distances ranging from 2.70–3.00 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four BiS5 square pyramids, edges with four BiS6 octahedra, and an edgeedge with one BiS5 square pyramid. There are a spread of Bi–S bond distances ranging from 2.71–2.98 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Bi–S bond distances ranging from 2.76–2.93 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing BiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Bi–S bond distances ranging from 2.74–2.92 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with ten SBa2Bi3 square pyramids, corners with four equivalent SBa2Bi3 trigonal bipyramids, edges with five SBaBi4 square pyramids, and edges with two equivalent SBa2Bi3 trigonal bipyramids. In the second S2- site, S2- is bonded to two Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with ten SBa2Bi3 square pyramids, corners with four equivalent SBa2Bi3 trigonal bipyramids, edges with five SBa4Bi square pyramids, and edges with two equivalent SBa2Bi3 trigonal bipyramids. In the third S2- site, S2- is bonded to one Ba2+ and three Bi3+ atoms to form distorted SBaBi3 tetrahedra that share corners with four SBa2Bi3 square pyramids, corners with four equivalent SBaBi3 tetrahedra, corners with three SBa2Bi3 trigonal bipyramids, and an edgeedge with one SBa2Bi3 square pyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 square pyramids that share corners with two equivalent SBa4Bi square pyramids, corners with two equivalent SBaBi3 tetrahedra, corners with five SBa2Bi3 trigonal bipyramids, edges with five SBa2Bi3 square pyramids, an edgeedge with one SBaBi3 tetrahedra, and edges with three SBa2Bi3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 square pyramids that share corners with two equivalent SBa4Bi square pyramids, corners with two equivalent SBaBi3 tetrahedra, corners with five SBa2Bi3 trigonal bipyramids, edges with five SBa2Bi3 square pyramids, and edges with three SBa2Bi3 trigonal bipyramids. In the seventh S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with eight SBa2Bi3 square pyramids, a cornercorner with one SBaBi3 tetrahedra, edges with five SBa2Bi3 square pyramids, and edges with four SBa2Bi3 trigonal bipyramids. In the eighth S2- site, S2- is bonded to two equivalent Ba2+ and three Bi3+ atoms to form distorted SBa2Bi3 trigonal bipyramids that share corners with eight SBa2Bi3 square pyramids, corners with two equivalent SBaBi3 tetrahedra, edges with five SBa2Bi3 square pyramids, and edges with four SBa2Bi3 trigonal bipyramids. In the ninth S2- site, S2- is bonded to one Ba2+ and four Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBaBi4 square pyramids. In the tenth S2- site, S2- is bonded to one Ba2+ and four Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBaBi4 square pyramids. In the eleventh S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form distorted SBa4Bi square pyramids that share corners with six SBa4Bi square pyramids, corners with four SBa2Bi3 trigonal bipyramids, edges with seven SBa2Bi3 square pyramids, and edges with five SBa2Bi3 trigonal bipyramids. In the twelfth S2- site, S2- is bonded to four Ba2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SBa4Bi square pyramids.