Materials Data on Pr3GaFeS7 by Materials Project

Abstract

Pr3FeGaS7 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 2.86–3.06 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 2.86–3.02 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 2.86–3.05 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 2.50–2.61 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.29 Å) Ga–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3Ga tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the second S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3Ga tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the third S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3Ga tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded to three Pr3+ and one Ga3+ atom to form distorted corner-sharing SPr3Ga tetrahedra.