DOI: 10.17188/1719348
title: Materials Data on Ba8Sn4S15 by Materials Project

description: Ba8Sn4S15 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba2+ sites. In the first 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 3.20–3.64 Å. In the second 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 3.13–3.57 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.80 Å. 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 3.23–3.58 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 3.12–3.40 Å. In the sixth 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 3.26–3.55 Å. In the seventh 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 3.22–3.56 Å. In the eighth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share a cornercorner with one BaS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, edges with two equivalent BaS7 pentagonal bipyramids, and edges with two SnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.07–3.48 Å. In the ninth 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 3.18–3.51 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.80 Å. In the eleventh 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 3.22–3.55 Å. In the twelfth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share a cornercorner with one BaS6 pentagonal pyramid, a cornercorner with one SnS4 tetrahedra, edges with two equivalent BaS7 pentagonal bipyramids, and edges with two SnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.09–3.44 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 pentagonal pyramids that share a cornercorner with one BaS7 pentagonal bipyramid, corners with two equivalent BaS6 pentagonal pyramids, corners with two SnS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.09–3.31 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.75 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to six S2- atoms to form distorted BaS6 pentagonal pyramids that share a cornercorner with one BaS7 pentagonal bipyramid, corners with two equivalent BaS6 pentagonal pyramids, corners with two SnS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.13–3.49 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.53 Å. There are eight inequivalent Sn+3.50+ sites. In the first Sn+3.50+ site, Sn+3.50+ is bonded to four S2- atoms to form SnS4 tetrahedra that share an edgeedge with one BaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.46 Å. In the second Sn+3.50+ site, Sn+3.50+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one BaS7 pentagonal bipyramid, corners with two BaS6 pentagonal pyramids, and an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.38–2.44 Å. In the third Sn+3.50+ site, Sn+3.50+ is bonded to four S2- atoms to form SnS4 tetrahedra that share an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.45 Å. In the fourth Sn+3.50+ site, Sn+3.50+ is bonded to four S2- atoms to form SnS4 tetrahedra that share an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. In the fifth Sn+3.50+ site, Sn+3.50+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two BaS6 pentagonal pyramids. There are a spread of Sn–S bond distances ranging from 2.40–2.45 Å. In the sixth Sn+3.50+ site, Sn+3.50+ is bonded to four S2- atoms to form SnS4 tetrahedra that share a cornercorner with one BaS7 pentagonal bipyramid, an edgeedge with one BaS7 pentagonal bipyramid, and an edgeedge with one BaS6 pentagonal pyramid. There are a spread of Sn–S bond distances ranging from 2.40–2.43 Å. In the seventh Sn+3.50+ site, Sn+3.50+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–2.71 Å. In the eighth Sn+3.50+ site, Sn+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.57–3.17 Å. There are thirty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sn+3.50+ atoms. In the second S2- site, S2- is bonded to three Ba2+ and one Sn+3.50+ atom to form distorted SBa3Sn trigonal pyramids that share corners with two SBa5Sn octahedra, a cornercorner with one SBa4Sn trigonal bipyramid, corners with six SBa3Sn trigonal pyramids, and edges with two SBa3Sn trigonal pyramids. The corner-sharing octahedra tilt angles range from 31–53°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn+3.50+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sn+3.50+ atom. In the fifth S2- site, S2- is bonded to four Ba2+ and one Sn+3.50+ atom to form distorted SBa4Sn trigonal bipyramids that share corners with three SBa5Sn octahedra, a cornercorner with one SBa4Sn trigonal bipyramid, a cornercorner with one SBa3Sn trigonal pyramid, an edgeedge with one SBa5Sn octahedra, edges with three SBa4Sn trigonal bipyramids, an edgeedge with one SBa3Sn trigonal pyramid, and a faceface with one SBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 43–90°. In the sixth S2- site, S2- is bonded to three Ba2+ and one Sn+3.50+ atom to form distorted SBa3Sn trigonal pyramids that share corners with two SBa5Sn octahedra, corners with two SBa4Sn trigonal bipyramids, corners with six SBa3Sn trigonal pyramids, an edgeedge with one SBa4Sn trigonal bipyramid, and edges with two SBa3Sn trigonal pyramids. The corner-sharing octahedra tilt angles range from 32–57°. In the seventh S2- site, S2- is bonded to four Ba2+ and one Sn+3.50+ atom to form distorted SBa4Sn trigonal bipyramids that share corners with four SBa5Sn octahedra, corners with three SBa4Sn trigonal bipyramids, corners with two SBa3Sn trigonal pyramids, an edgeedge with one SBa5Sn octahedra, edges with two SBa4Sn trigonal bipyramids, and a faceface with one SBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 36–76°. In the eighth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Sn+3.50+ atom. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Sn+3.50+ atom. In the tenth S2- site, S2- is bonded to three Ba2+ and one Sn+3.50+ atom to form distorted SBa3Sn trigonal pyramids that share corners with two SBa5Sn octahedra, corners with three SBa4Sn trigonal bipyramids, corners with six SBa3Sn trigonal pyramids, and edges with two SBa3Sn trigonal pyramids. The corner-sharing octahedra tilt angles range from 31–54°. In the eleventh S2- site, S2- is bonded to four Ba2+ and one Sn+3.50+ atom to form distorted SBa4Sn trigonal bipyramids that share corners with five SBa5Sn octahedra, a cornercorner with one SBa4Sn trigonal bipyramid, corners with two SBa3Sn trigonal pyramids, edges with two SBa5Sn octahedra, and an edgeedge with one SBa4Sn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–70°. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sn+3.50+ atom. In the thirteenth S2- site, S2- is bonded to three Ba2+ and one Sn+3.50+ atom to form distorted SBa3Sn trigonal pyramids that share corners with two SBa5Sn octahedra, a cornercorner with one SBa4Sn trigonal bipyramid, corners with six SBa3Sn trigonal pyramids, an edgeedge with one SBa4Sn trigonal bipyramid, and edges with two SBa3Sn trigonal pyramids. The corner-sharing octahedra tilt angles range from 30–58°. In the fourteenth S2- site, S2- is bonded to four Ba2+ and one Sn+3.50+ atom to form distorted SBa4Sn trigonal bipyramids that share corners with three SBa5Sn octahedra, a cornercorner with one SBa4Sn trigonal bipyramid, a cornercorner with one SBa3Sn trigonal pyramid, an edgeedge with one SBa5Sn octahedra, an edgeedge with one SBa4Sn trigonal bipyramid, an edgeedge with one SBa3Sn trigonal pyramid, and a faceface with one SBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 42–82°. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sn+3.50+ atom. In the sixteenth S2- site, S2- is bonded to five Ba2+ and one Sn+3.50+ atom to form distorted SBa5Sn octahedra that share corners with two equivalent SBa5Sn octahedra, corners with three SBa4Sn trigonal bipyramids, corners with two SBa3Sn trigonal pyramids, edges with two SBa4Sn trigonal bipyramids, faces with two SBa5Sn octahedra, and a faceface with one SBa4Sn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–44°. In the seventeenth S2- site, S2- is bonded to five Ba2+ and one Sn+3.50+ atom to form SBa5Sn octahedra that share corners with two equivalent SBa5Sn octahedra, corners with four SBa4Sn trigonal bipyramids, corners with two SBa3Sn trigonal pyramids, edges with two SBa4Sn trigonal bipyramids, faces with two SBa5Sn octahedra, and a faceface with one SBa4Sn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–48°. In the eighteenth S2- site, S2- is bonded to five Ba2+ and one Sn+3.50+ atom to form distorted SBa5Sn octahedra that share corners with two equivalent SBa5Sn octahedra, corners with five SBa4Sn trigonal bipyramids, corners with two SBa3Sn trigonal pyramids, an edgeedge with one SBa4Sn trigonal bipyramid, and faces with two SBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 37–39°. In the nineteenth S2- site, S2- is bonded to five Ba2+ and one Sn+3.50+ atom to form distorted SBa5Sn octahedra that share corners with two equivalent SBa5Sn octahedra, corners with five SBa4Sn trigonal bipyramids, corners with two SBa3Sn trigonal pyramids, an edgeedge with one SBa4Sn trigonal bipyramid, and faces with two SBa5Sn octahedra. The corner-sharing octahedra tilt angles range from 40–44°. In the twentieth S2- site, S2- is bonded to five Ba2+ and one Sn+3.50+ atom to form SBa5Sn octahedra that share corners with two equivalent SBa5Sn octahedra, corners with two SBa4Sn trigonal bipyramids, corners with two SBa3Sn trigonal pyramids, an edgeedge with one SBa4Sn trigonal bipyramid, faces with two SBa5Sn octahedra, and faces with two SBa4Sn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–48°. In the twenty-first S2- site, S2- is bonded to five Ba2+ and one Sn+3.50+ atom to form distorted SBa5Sn octahedra that share corners with two equivalent SBa5Sn octahedra, corners with four SBa4Sn trigonal bipyramids, corners with two SBa3Sn trigonal pyramids, an edgeedge with one SBa4Sn trigonal bipyramid, and faces with two SBa5Sn octahedra