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DOE OSTI2020

Materials Data on Ti2MnSn by Materials Project

Ti2MnSn 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 to four equivalent Ti and four equivalent Sn atoms to form distorted edge-sharing TiTi4Sn4 tetrahedra. All Ti–Ti bond lengths are 2.77 Å. All Ti–Sn bond lengths are 2.77 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to four equivalent Ti, four equivalent Mn, and six equivalent Sn atoms. All Ti–Mn bond lengths are 2.77 Å. All Ti–Sn bond lengths are 3.20 Å. Mn is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Mn–Sn bond lengths are 2.77 Å. Sn is bonded in a distorted body-centered cubic geometry to ten Ti and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5MnSn3 by Materials Project

Ti5MnSn3 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 Mn and five equivalent Sn atoms to form a mixture of distorted corner, edge, and face-sharing TiMn2Sn5 pentagonal bipyramids. Both Ti–Mn bond lengths are 2.45 Å. There are a spread of Ti–Sn bond distances ranging from 2.85–3.01 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 2.74 Å. All Ti–Sn bond lengths are 2.88 Å. Mn is bonded to six equivalent Ti atoms to form distorted face-sharing MnTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMnSn4 by Materials Project

TiMnSn4 is Khatyrkite-derived structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to two equivalent Mn and eight Sn atoms. Both Ti–Mn bond lengths are 2.76 Å. There are four shorter (2.83 Å) and four longer (2.87 Å) Ti–Sn bond lengths. Mn is bonded in a 10-coordinate geometry to two equivalent Ti and eight Sn atoms. There are four shorter (2.82 Å) and four longer (2.87 Å) Mn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ti and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ti and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗