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Materials Data on Ti2Sn by Materials Project

Ti2Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to six equivalent Ti and five equivalent Sn atoms to form a mixture of face and corner-sharing TiTi6Sn5 trigonal bipyramids. All Ti–Ti bond lengths are 3.09 Å. There are three shorter (2.74 Å) and two longer (2.82 Å) Ti–Sn bond lengths. In the second Ti site, Ti is bonded in a 8-coordinate geometry to eight Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.82 Å. All Ti–Sn bond lengths are 3.09 Å. Sn is bonded in a 5-coordinate geometry to eleven Ti atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ti2Sn(PO4)3 by Materials Project

Ti2Sn(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti+3.50+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.94 Å) and three longer (2.08 Å) Ti–O bond lengths. Sn2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sn–O bond lengths are 2.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ti+3.50+, one Sn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗

Materials Data on Ti2Sn by Materials Project

Ti2Sn is half-Heusler-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Ti–Ti bond lengths are 2.82 Å. All Ti–Sn bond lengths are 2.82 Å. In the second Ti site, Ti is bonded in a distorted q6 geometry to four equivalent Ti and six equivalent Sn atoms. All Ti–Sn bond lengths are 3.25 Å. Sn is bonded in a 4-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗