Materials Data on TiFeH2 by Materials Project

Abstract

TiFeH2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ti is bonded to five H atoms to form a mixture of distorted edge and corner-sharing TiH5 trigonal bipyramids. There are a spread of Ti–H bond distances ranging from 1.95–2.03 Å. Fe is bonded in a T-shaped geometry to three H atoms. There are a spread of Fe–H bond distances ranging from 1.73–1.81 Å. There are four inequivalent H sites. In the first H site, H is bonded in a square co-planar geometry to two equivalent Ti and two equivalent Fe atoms. In the second H site, H is bonded in a square co-planar geometry to two equivalent Ti and two equivalent Fe atoms. In the third H site, H is bonded in a square co-planar geometry to two equivalent Ti and two equivalent Fe atoms. In the fourth H site, H is bonded in a distorted square co-planar geometry to four equivalent Ti atoms.