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DOE OSTI2020

Materials Data on TiFeP by Materials Project

FeTiP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Fe and five P atoms. There are two shorter (2.69 Å) and four longer (2.82 Å) Ti–Fe bond lengths. There are one shorter (2.51 Å) and four longer (2.53 Å) Ti–P bond lengths. Fe 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 (2.31 Å) Fe–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 Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TiFeP by Materials Project

FeTiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent P atoms. There are a spread of Ti–Fe bond distances ranging from 2.69–2.81 Å. There are three shorter (2.56 Å) and two longer (2.57 Å) Ti–P bond lengths. Fe is bonded to six equivalent Ti and four equivalent P atoms to form a mixture of distorted edge, face, and corner-sharing FeTi6P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.29 Å. P is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗