Materials Data on Zr2As3S by Materials Project

Abstract

Zr2As3S 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 S2- atoms. There are one shorter (2.81 Å) and four longer (2.88 Å) Zr–As bond lengths. All Zr–S bond lengths are 2.80 Å. In the second Zr3+ site, Zr3+ is bonded in a 9-coordinate geometry to eight As+1.33- and one S2- atom. There are four shorter (2.81 Å) and four longer (2.89 Å) Zr–As bond lengths. The Zr–S bond length is 2.85 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 2.67 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 SZr5 trigonal bipyramids. S2- is bonded to five Zr3+ atoms to form distorted SZr5 trigonal bipyramids that share corners with four equivalent SZr5 trigonal bipyramids, edges with four equivalent AsZr5 trigonal bipyramids, and edges with four equivalent SZr5 trigonal bipyramids.