Materials Data on Nd3SiAgSe7 by Materials Project

Abstract

Nd3AgSiSe7 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 3.01–3.25 Å. Ag1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Ag–Se bond lengths are 2.57 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Nd3+ and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Ag1+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Nd3+ and one Si4+ atom.