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DOE OSTI2020

Materials Data on Ti5CuSb2 by Materials Project

CuSb2Ti5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Cu and four equivalent Sb atoms. Both Ti–Cu bond lengths are 2.70 Å. There are two shorter (2.79 Å) and two longer (3.01 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.57 Å. All Ti–Sb bond lengths are 2.74 Å. Cu is bonded in a 10-coordinate geometry to eight equivalent Ti and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.57 Å. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2CuSb3 by Materials Project

Ti2CuSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ti4+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Ti–Sb bond distances ranging from 2.85–3.00 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Cu–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five equivalent Ti4+ atoms. In the second Sb3- site, Sb3- is bonded to four equivalent Ti4+ and four equivalent Cu1+ atoms to form a mixture of distorted corner and face-sharing SbTi4Cu4 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5CuSb3 by Materials Project

Ti5CuSb3 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 in a 8-coordinate geometry to two equivalent Ti and six equivalent Sb atoms. Both Ti–Ti bond lengths are 2.75 Å. All Ti–Sb bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing TiCu2Sb5 pentagonal bipyramids. Both Ti–Cu bond lengths are 2.60 Å. There are a spread of Ti–Sb bond distances ranging from 2.79–2.90 Å. Cu is bonded to six equivalent Ti atoms to form distorted face-sharing CuTi6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗