Materials Data on Zr4Ni3As8 by Materials Project

Abstract

Zr4Ni3As8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight As+2.75- atoms. There are two shorter (2.87 Å) and six longer (2.88 Å) Zr–As bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight As+2.75- atoms. There are six shorter (2.87 Å) and two longer (2.88 Å) Zr–As bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four equivalent As+2.75- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.39 Å. In the second Ni2+ site, Ni2+ is bonded to four equivalent As+2.75- atoms to form corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.31 Å. There are four inequivalent As+2.75- sites. In the first As+2.75- site, As+2.75- is bonded in a 6-coordinate geometry to four equivalent Zr4+ and two equivalent Ni2+ atoms. In the second As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four equivalent Zr4+ and four equivalent Ni2+ atoms. In the third As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent As+2.75- atoms. All As–As bond lengths are 2.71 Å. In the fourth As+2.75- site, As+2.75- is bonded in a 8-coordinate geometry to four Zr4+ and four equivalent As+2.75- atoms.