Materials Data on La2Fe2S5 by Materials Project

Abstract

La2Fe2S5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.95–3.11 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.11 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S2- atoms to form distorted FeS5 trigonal bipyramids that share corners with two equivalent FeS5 trigonal bipyramids and faces with two equivalent FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.32–2.78 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with two equivalent FeS6 octahedra and faces with two equivalent FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.48–2.67 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two La3+ and three Fe2+ atoms. In the second S2- site, S2- is bonded to four La3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLa4Fe trigonal bipyramids. In the third S2- site, S2- is bonded to four La3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLa4Fe square pyramids. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe2+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three La3+ and three Fe2+ atoms.