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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiCrP by Materials Project

TiCrP 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 P atoms. There are two shorter (2.72 Å) and four longer (2.79 Å) Ti–Cr bond lengths. There are four shorter (2.53 Å) and one longer (2.60 Å) Ti–P bond lengths. Cr is bonded in a 4-coordinate geometry to six equivalent Ti and four P atoms. There are two shorter (2.30 Å) and two longer (2.43 Å) Cr–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCrP2 by Materials Project

TiCrP2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent P3- atoms to form TiP6 octahedra that share corners with twelve equivalent CrP6 octahedra, edges with six equivalent TiP6 octahedra, and faces with two equivalent CrP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ti–P bond lengths are 2.51 Å. Cr2+ is bonded to six equivalent P3- atoms to form CrP6 octahedra that share corners with twelve equivalent TiP6 octahedra, edges with six equivalent CrP6 octahedra, and faces with two equivalent TiP6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–P bond lengths are 2.40 Å. P3- is bonded to three equivalent Ti4+ and three equivalent Cr2+ atoms to form a mixture of distorted corner and edge-sharing PTi3Cr3 pentagonal pyramids.

36 MATERIALS SCIENCE↗