Materials Data on Nd4CrS7 by Materials Project

Nd4CrS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.65 Å) and three longer (2.69 Å) Nd–S bond lengths. 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 2.74–3.21 Å. Cr2+ is bonded to six equivalent S2- atoms to form face-sharing CrS6 octahedra. There are three shorter (2.59 Å) and three longer (2.64 Å) Cr–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Nd3+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Cr2+ atoms.