Materials Data on TiFeH by Materials Project
FeTiH crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to six equivalent Fe and four equivalent H atoms. There are two shorter (2.50 Å) and four longer (2.60 Å) Ti–Fe bond lengths. All Ti–H bond lengths are 2.14 Å. Fe is bonded in a 2-coordinate geometry to six equivalent Ti and two equivalent H atoms. Both Fe–H bond lengths are 1.75 Å. H is bonded to four equivalent Ti and two equivalent Fe atoms to form a mixture of edge, corner, and face-sharing HTi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 65°.
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