Materials Data on Zr2As3Se by Materials Project

Abstract

Zr2As3Se crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 9-coordinate geometry to five As+1.33- and four equivalent Se2- atoms. There are four shorter (2.87 Å) and one longer (2.93 Å) Zr–As bond lengths. All Zr–Se bond lengths are 2.86 Å. In the second Zr3+ site, Zr3+ is bonded in a 9-coordinate geometry to eight As+1.33- and one Se2- atom. There are four shorter (2.86 Å) and four longer (2.89 Å) Zr–As bond lengths. The Zr–Se bond length is 2.91 Å. There are two inequivalent As+1.33- sites. In the first As+1.33- site, As+1.33- is bonded in a 8-coordinate geometry to four Zr3+ and four equivalent As+1.33- atoms. All As–As bond lengths are 2.71 Å. In the second As+1.33- site, As+1.33- is bonded to five Zr3+ atoms to form distorted AsZr5 trigonal bipyramids that share corners with four equivalent AsZr5 trigonal bipyramids, edges with four equivalent AsZr5 trigonal bipyramids, and edges with four equivalent SeZr5 trigonal bipyramids. Se2- is bonded to five Zr3+ atoms to form distorted SeZr5 trigonal bipyramids that share corners with four equivalent SeZr5 trigonal bipyramids, edges with four equivalent AsZr5 trigonal bipyramids, and edges with four equivalent SeZr5 trigonal bipyramids.