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DOE OSTI2020

Materials Data on TlSn by Materials Project

TlSn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tl is bonded to four equivalent Tl and eight equivalent Sn atoms to form TlTl4Sn8 cuboctahedra that share corners with twelve equivalent TlTl4Sn8 cuboctahedra, edges with eight equivalent TlTl4Sn8 cuboctahedra, edges with sixteen equivalent SnTl8Sn4 cuboctahedra, faces with eight equivalent SnTl8Sn4 cuboctahedra, and faces with ten equivalent TlTl4Sn8 cuboctahedra. All Tl–Tl bond lengths are 3.35 Å. All Tl–Sn bond lengths are 3.55 Å. Sn is bonded to eight equivalent Tl and four equivalent Sn atoms to form SnTl8Sn4 cuboctahedra that share corners with twelve equivalent SnTl8Sn4 cuboctahedra, edges with eight equivalent SnTl8Sn4 cuboctahedra, edges with sixteen equivalent TlTl4Sn8 cuboctahedra, faces with eight equivalent TlTl4Sn8 cuboctahedra, and faces with ten equivalent SnTl8Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.35 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl3Sn by Materials Project

Tl3Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded in a 12-coordinate geometry to eight equivalent Tl and four equivalent Sn atoms. There are a spread of Tl–Tl bond distances ranging from 3.44–3.60 Å. There are two shorter (3.46 Å) and two longer (3.52 Å) Tl–Sn bond lengths. Sn is bonded to twelve equivalent Tl atoms to form a mixture of corner and face-sharing SnTl12 cuboctahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlSn3 by Materials Project

TlSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded to twelve Sn atoms to form a mixture of distorted corner and face-sharing TlSn12 cuboctahedra. There are six shorter (3.36 Å) and six longer (3.57 Å) Tl–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. There are two shorter (3.24 Å) and six longer (3.49 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. All Sn–Sn bond lengths are 3.49 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Tl and eight Sn atoms. Both Sn–Sn bond lengths are 3.49 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl4Sn by Materials Project

(Tl)2Tl2Sn crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six Tl sheets oriented in the (0, 0, 1) direction and three Tl2Sn sheets oriented in the (0, 0, 1) direction. In each Tl sheet, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Tl–Tl bond lengths are 3.43 Å. In each Tl2Sn sheet, Tl is bonded in a 9-coordinate geometry to six equivalent Tl and three equivalent Sn atoms. All Tl–Tl bond lengths are 3.43 Å. All Tl–Sn bond lengths are 3.49 Å. Sn is bonded to six equivalent Tl and six equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing SnTl6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.43 Å.

36 MATERIALS SCIENCE↗