Materials Data on Nd4FeS7 by Materials Project

Nd4FeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 2.74–3.24 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 2.73–3.24 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 2.74–3.23 Å. In the fourth Nd3+ site, Nd3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.67 Å) and three longer (2.69 Å) Nd–S bond lengths. Fe2+ is bonded to six S2- atoms to form distorted face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.36–3.03 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to four Nd3+ atoms.