Materials Data on TiMoAs2 by Materials Project

Abstract

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.