Materials Data on ZnFe2S5 by Materials Project
Fe2ZnS5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to five S+1.20- atoms to form a mixture of edge and corner-sharing FeS5 trigonal bipyramids. There are a spread of Fe–S bond distances ranging from 2.08–2.24 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.50 Å) and two longer (2.74 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six S+1.20- atoms. There are four shorter (2.49 Å) and two longer (2.75 Å) Zn–S bond lengths. There are six inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the second S+1.20- site, S+1.20- is bonded to two equivalent Fe2+ and two equivalent Zn2+ atoms to form distorted corner-sharing SZn2Fe2 tetrahedra. In the third S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fourth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to three Fe2+ atoms. In the fifth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms. In the sixth S+1.20- site, S+1.20- is bonded in a distorted trigonal non-coplanar geometry to one Fe2+ and two equivalent Zn2+ atoms.