Materials Data on TiCrAs by Materials Project

Abstract

TiCrAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Cr and five As atoms. There are two shorter (2.79 Å) and four longer (2.88 Å) Ti–Cr bond lengths. There are four shorter (2.61 Å) and one longer (2.68 Å) Ti–As bond lengths. Cr is bonded in a 4-coordinate geometry to six equivalent Ti and four As atoms. There are two shorter (2.38 Å) and two longer (2.50 Å) Cr–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Cr atoms. In the second As site, As is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Cr atoms.