Materials Data on Nd4FeS6O by Materials Project

Abstract

Nd4FeOS6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2- and one O2- atom. There are four shorter (2.89 Å) and one longer (2.97 Å) Nd–S bond lengths. The Nd–O bond length is 2.36 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.88–2.95 Å. The Nd–O bond length is 2.35 Å. In the third Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to three S2- and one O2- atom. There are one shorter (2.76 Å) and two longer (2.77 Å) Nd–S bond lengths. The Nd–O bond length is 2.35 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 2.52–2.71 Å. There are four 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+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Nd3+ atoms. O2- is bonded in a tetrahedral geometry to four Nd3+ atoms.