Materials Data on Er3S3OF by Materials Project
Er3S3OF crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.66 Å) and two longer (2.70 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to four equivalent S2-, two equivalent O2-, and two equivalent F1- atoms. All Er–S bond lengths are 2.92 Å. Both Er–O bond lengths are 2.31 Å. Both Er–F bond lengths are 2.31 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a square co-planar geometry to four equivalent Er3+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Er3+ atoms. O2- is bonded to four equivalent Er3+ atoms to form OEr4 tetrahedra that share corners with four equivalent OEr4 tetrahedra and edges with four equivalent FEr4 tetrahedra. F1- is bonded to four equivalent Er3+ atoms to form FEr4 tetrahedra that share corners with four equivalent FEr4 tetrahedra and edges with four equivalent OEr4 tetrahedra.