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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti3MoAs4 by Materials Project

Ti3MoAs4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent As3- atoms to form a mixture of edge, face, and corner-sharing TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–As bond lengths are 2.58 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six As3- atoms to form TiAs6 octahedra that share corners with six equivalent TiAs6 octahedra, corners with six equivalent MoAs6 octahedra, edges with six equivalent TiAs6 octahedra, a faceface with one TiAs6 octahedra, and a faceface with one MoAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.58 Å) and three longer (2.61 Å) Ti–As bond lengths. Mo2+ is bonded to six equivalent As3- atoms to form MoAs6 octahedra that share corners with twelve equivalent TiAs6 octahedra, edges with six equivalent MoAs6 octahedra, and faces with two equivalent TiAs6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Mo–As bond lengths are 2.60 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Ti+3.33+ and three equivalent Mo2+ atoms. In the second As3- site, As3- is bonded to six Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing AsTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMoAs2 by Materials Project

TiMoAs2 is T-50 Boron-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ti4+ is bonded to six As3- atoms to form distorted TiAs6 pentagonal pyramids that share corners with eight equivalent MoAs6 octahedra, corners with four equivalent TiAs6 pentagonal pyramids, edges with four equivalent MoAs6 octahedra, edges with two equivalent TiAs6 pentagonal pyramids, and faces with two equivalent TiAs6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Ti–As bond distances ranging from 2.51–2.78 Å. Mo2+ is bonded to six As3- atoms to form distorted MoAs6 octahedra that share corners with four equivalent MoAs6 octahedra, corners with eight equivalent TiAs6 pentagonal pyramids, edges with two equivalent MoAs6 octahedra, edges with four equivalent TiAs6 pentagonal pyramids, and faces with two equivalent MoAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–As bond distances ranging from 2.53–2.71 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to four equivalent Ti4+ and two equivalent Mo2+ atoms. In the second As3- site, As3- is bonded in a 1-coordinate geometry to two equivalent Ti4+ and four equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗