Materials Data on Pr3AlFeS7 by Materials Project

Abstract

Pr3FeAlS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three 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 2.86–3.04 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 2.86–3.01 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 2.86–3.03 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.49–2.62 Å. Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 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 three Pr3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three Pr3+ and one Al3+ atom.