Materials Data on Pr4MnS7 by Materials Project

Abstract

Pr4MnS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.74–3.02 Å. In the second Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.70 Å) and three longer (2.71 Å) Pr–S bond lengths. Mn2+ is bonded in a 3-coordinate geometry to six equivalent S2- atoms. There are three shorter (2.37 Å) and three longer (3.27 Å) Mn–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and two equivalent Mn2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four Pr3+ atoms.