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DOE OSTI2020

Materials Data on TiNi2Sb by Materials Project

TiNi2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sb atoms. All Ti–Ni bond lengths are 2.65 Å. All Ti–Sb bond lengths are 3.06 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.65 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Ti and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNiSb by Materials Project

NiTiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti2+ is bonded in a 6-coordinate geometry to six equivalent Sb3- atoms. All Ti–Sb bond lengths are 2.97 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form distorted corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.57 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Ti2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNiSb by Materials Project

NiTiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one TiSb framework. In the TiSb framework, Ti2+ is bonded to four equivalent Sb3- atoms to form corner-sharing TiSb4 tetrahedra. All Ti–Sb bond lengths are 2.67 Å. Sb3- is bonded to four equivalent Ti2+ atoms to form distorted corner-sharing SbTi4 tetrahedra.

36 MATERIALS SCIENCE↗