Materials Data on Pr2Fe2S2O3 by Materials Project

Abstract

Pr2Fe2O3S2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Pr–S bond lengths are 3.29 Å. All Pr–O bond lengths are 2.36 Å. Fe2+ is bonded in a distorted linear geometry to four equivalent S2- and two equivalent O2- atoms. All Fe–S bond lengths are 2.67 Å. Both Fe–O bond lengths are 2.04 Å. S2- is bonded in a 12-coordinate geometry to four equivalent Pr3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Fe2+ atoms.