Materials Data on Nd3CuSnSe7 by Materials Project

Abstract

Nd3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.94–3.57 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.53 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom.