Materials Data on ZrTi3As2 by Materials Project

Abstract

ZrTi3As2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Zr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.72 Å) and four longer (2.74 Å) Zr–As bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are two shorter (2.67 Å) and two longer (2.71 Å) Ti–As bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five As atoms. There are four shorter (2.72 Å) and one longer (2.79 Å) Ti–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to one Zr and eight Ti atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Zr and five Ti atoms.