Materials Data on Y3CuSiSe7 by Materials Project

Abstract

Y3CuSiSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.31 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.37 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 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 5-coordinate geometry to four equivalent Y3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Y3+ and one Si4+ atom.