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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiCrAs by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCrAs2 by Materials Project

CrAsTiAs is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent As3- atoms to form TiAs6 octahedra that share corners with twelve equivalent CrAs6 octahedra, edges with six equivalent TiAs6 octahedra, and faces with two equivalent CrAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–As bond lengths are 2.62 Å. Cr2+ is bonded to six equivalent As3- atoms to form CrAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent CrAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–As bond lengths are 2.52 Å. As3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing AsTi3Cr3 pentagonal pyramids.

36 MATERIALS SCIENCE↗