Materials Data on Nd3GaFeS7 by Materials Project

Abstract

Nd3FeGaS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.03 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.84–3.06 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Nd–S bond distances ranging from 2.85–3.05 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 2.48–2.59 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ga–S bond distances ranging from 2.26–2.30 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the fourth S2- site, S2- is bonded to three Nd3+ and one Ga3+ atom to form distorted corner-sharing SNd3Ga tetrahedra. In the fifth S2- site, S2- is bonded to three Nd3+ and two equivalent Fe2+ atoms to form distorted SNd3Fe2 square pyramids that share corners with two equivalent SNd3Fe2 square pyramids, corners with three equivalent SNd3Ga tetrahedra, edges with four SNd3Fe2 square pyramids, and faces with two SNd3Fe2 square pyramids. In the sixth S2- site, S2- is bonded to three Nd3+ and two equivalent Fe2+ atoms to form distorted SNd3Fe2 square pyramids that share corners with two equivalent SNd3Fe2 square pyramids, corners with three equivalent SNd3Ga tetrahedra, edges with four SNd3Fe2 square pyramids, and faces with two SNd3Fe2 square pyramids. In the seventh S2- site, S2- is bonded to three Nd3+ and two equivalent Fe2+ atoms to form distorted SNd3Fe2 square pyramids that share corners with two equivalent SNd3Fe2 square pyramids, corners with three equivalent SNd3Ga tetrahedra, edges with four SNd3Fe2 square pyramids, and faces with two SNd3Fe2 square pyramids.