Materials Data on Pr4FeS7 by Materials Project

Pr4FeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.76–3.20 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.77–3.21 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.77–3.21 Å. In the fourth Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.69 Å) and three longer (2.71 Å) Pr–S bond lengths. Fe2+ is bonded to six S2- atoms to form distorted face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.37–3.01 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to four Pr3+ atoms.