Materials Data on Pr4CuS7 by Materials Project
Pr4CuS7 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 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.75–3.19 Å. In the second Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.71 Å) and three longer (2.72 Å) Pr–S bond lengths. Cu2+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Cu2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the third S2- site, S2- is bonded in a tetrahedral geometry to four Pr3+ atoms.