DOI: 10.17188/1283578
title: Materials Data on Ba15Fe7S25 by Materials Project

description: Ba15Fe7S25 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four FeS4 tetrahedra, edges with two equivalent BaS7 pentagonal bipyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.12–3.33 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 3.15–3.53 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.72 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 3.07–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.53 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 3.17–3.56 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 3.26–3.50 Å. In the eighth 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 3.27–3.85 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 3.02–3.41 Å. In the tenth Ba2+ site, Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four FeS4 tetrahedra, edges with two equivalent BaS7 pentagonal bipyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Ba–S bond distances ranging from 3.11–3.38 Å. There are seven inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.19 Å) and three longer (2.29 Å) Fe–S bond lengths. In the second Fe+2.86+ site, Fe+2.86+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one BaS7 pentagonal bipyramid, a cornercorner with one FeS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.17–2.35 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with two equivalent BaS7 pentagonal bipyramids and an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Fe–S bond distances ranging from 2.22–2.26 Å. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one BaS7 pentagonal bipyramid and a cornercorner with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.36 Å. In the fifth Fe+2.86+ site, Fe+2.86+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.28 Å) Fe–S bond lengths. In the sixth Fe+2.86+ site, Fe+2.86+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one BaS7 pentagonal bipyramid, a cornercorner with one FeS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.18–2.32 Å. In the seventh Fe+2.86+ site, Fe+2.86+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent BaS7 pentagonal bipyramids, a cornercorner with one FeS4 tetrahedra, and an edgeedge with one BaS7 pentagonal bipyramid. There are a spread of Fe–S bond distances ranging from 2.22–2.35 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to five Ba2+ and two Fe+2.86+ atoms. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to five Ba2+ and two Fe+2.86+ atoms. In the third S2- site, S2- is bonded to five Ba2+ and one Fe+2.86+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Fe octahedra. The corner-sharing octahedral tilt angles are 39°. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to five Ba2+ and one Fe+2.86+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ba2+ and two Fe+2.86+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the fourteenth S2- site, S2- is bonded to six Ba2+ atoms to form distorted SBa6 octahedra that share an edgeedge with one SBa5Fe octahedra and a faceface with one SBa6 octahedra. In the fifteenth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the sixteenth S2- site, S2- is bonded to six Ba2+ atoms to form a mixture of face and corner-sharing SBa6 octahedra. The corner-sharing octahedral tilt angles are 39°. In the seventeenth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the eighteenth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe+2.86+ atom. In the nineteenth S2- site, S2- is bonded in an octahedral geometry to six Ba2+ atoms. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe+2.86+ atoms.