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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti5CuSn3 by Materials Project

CuSn3Ti5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Cu and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing TiCu2Sn5 pentagonal bipyramids. Both Ti–Cu bond lengths are 2.62 Å. There are a spread of Ti–Sn bond distances ranging from 2.80–2.92 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.77 Å. All Ti–Sn bond lengths are 2.91 Å. Cu is bonded to six equivalent Ti atoms to form distorted face-sharing CuTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10CuSn6 by Materials Project

Ti10CuSn6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.75 Å. All Ti–Sn bond lengths are 2.87 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. All Ti–Sn bond lengths are 2.90 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to one Cu and five equivalent Sn atoms. The Ti–Cu bond length is 2.57 Å. There are a spread of Ti–Sn bond distances ranging from 2.78–2.95 Å. Cu is bonded in an octahedral geometry to six equivalent Ti atoms. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu2Sn by Materials Project

Cu2SnTi 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 Cu and six equivalent Sn atoms. All Ti–Cu bond lengths are 2.72 Å. All Ti–Sn bond lengths are 3.14 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.72 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Ti and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiCu2Sn by Materials Project

Cu2SnTi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to eight equivalent Cu and two equivalent Sn atoms. All Ti–Cu bond lengths are 2.68 Å. Both Ti–Sn bond lengths are 2.93 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Ti, one Cu, and four equivalent Sn atoms. The Cu–Cu bond length is 2.55 Å. All Cu–Sn bond lengths are 2.88 Å. Sn is bonded in a distorted q6 geometry to two equivalent Ti and eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗