DOI: 10.17188/1268716
title: Materials Data on Ba9Fe4S15 by Materials Project

description: Ba9Fe4S15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six 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 3.29–3.45 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 3.17–3.51 Å. In the third 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 3.16–3.55 Å. In the fourth 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 3.21–3.73 Å. In the fifth 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 3.12–3.37 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 3.03–3.41 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 second Fe3+ site, Fe3+ 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 third Fe3+ site, Fe3+ 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 fourth Fe3+ site, Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.28 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the third 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 fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to five Ba2+ and two Fe3+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the eighth S2- site, S2- is bonded to five Ba2+ and one Fe3+ atom to form a mixture of distorted edge, face, and corner-sharing SBa5Fe octahedra. The corner-sharing octahedral tilt angles are 39°. In the ninth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the tenth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom. In the eleventh 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 twelfth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Fe3+ atom.