Materials Data on Nd6Ge3Se14 by Materials Project

Abstract

Nd6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.99–3.33 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.98–3.28 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.82 Å) and three longer (2.86 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom.