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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TlIn3 by Materials Project

TlIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded to twelve In atoms to form TlIn12 cuboctahedra that share corners with six equivalent TlIn12 cuboctahedra, corners with twelve InTl4In8 cuboctahedra, edges with eighteen InTl4In8 cuboctahedra, faces with eight equivalent TlIn12 cuboctahedra, and faces with twelve InTl4In8 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.52 Å) Tl–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra. There are two shorter (3.35 Å) and six longer (3.48 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra. Both In–In bond lengths are 3.48 Å. In the third In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3In by Materials Project

Tl3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl is bonded to eight equivalent Tl and four equivalent In atoms to form TlTl8In4 cuboctahedra that share corners with twelve equivalent TlTl8In4 cuboctahedra, edges with eight equivalent InTl12 cuboctahedra, edges with sixteen equivalent TlTl8In4 cuboctahedra, faces with four equivalent InTl12 cuboctahedra, and faces with fourteen equivalent TlTl8In4 cuboctahedra. All Tl–Tl bond lengths are 3.49 Å. All Tl–In bond lengths are 3.49 Å. In is bonded to twelve equivalent Tl atoms to form InTl12 cuboctahedra that share corners with twelve equivalent InTl12 cuboctahedra, edges with twenty-four equivalent TlTl8In4 cuboctahedra, faces with six equivalent InTl12 cuboctahedra, and faces with twelve equivalent TlTl8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3In by Materials Project

Tl3In crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted body-centered cubic geometry to six Tl and two equivalent In atoms. There are four shorter (3.45 Å) and two longer (3.50 Å) Tl–Tl bond lengths. Both Tl–In bond lengths are 3.25 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight Tl atoms. All Tl–Tl bond lengths are 3.45 Å. In is bonded in a distorted body-centered cubic geometry to four equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn3 by Materials Project

Tl(In)3 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one In sheet oriented in the (0, 0, 1) direction and one Tl sheet oriented in the (0, 0, 1) direction. In the In sheet, there are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight In atoms. There are four shorter (3.29 Å) and four longer (3.37 Å) In–In bond lengths. In the second In site, In is bonded to twelve In atoms to form a mixture of corner and face-sharing InIn12 cuboctahedra. All In–In bond lengths are 3.29 Å. In the Tl sheet, Tl is bonded in a square co-planar geometry to four equivalent Tl atoms. All Tl–Tl bond lengths are 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn by Materials Project

TlIn1 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Tl and six In atoms to form TlTl6In6 cuboctahedra that share corners with twelve TlTl6In6 cuboctahedra, edges with twelve TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent TlTl6In6 cuboctahedra, and faces with twelve InTl6In6 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å. All Tl–In bond lengths are 3.43 Å. In the second Tl site, Tl is bonded to ten equivalent Tl and six In atoms to form TlTl10In6 cuboctahedra that share corners with ten InTl6In6 cuboctahedra, corners with twelve TlTl6In6 cuboctahedra, edges with eight InTl6In6 cuboctahedra, edges with sixteen TlTl6In6 cuboctahedra, faces with sixteen equivalent TlTl10In6 cuboctahedra, and faces with eighteen InTl6In6 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.47–6.93 Å. All Tl–In bond lengths are 3.43 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with twelve InTl6In6 cuboctahedra, edges with twelve equivalent TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with twelve equivalent TlTl6In6 cuboctahedra. All In–In bond lengths are 3.47 Å. In the second In site, In is bonded to six Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with five equivalent TlTl10In6 cuboctahedra, corners with twelve InTl6In6 cuboctahedra, edges with ten TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with fifteen TlTl6In6 cuboctahedra. All In–Tl bond lengths are 3.43 Å. All In–In bond lengths are 3.47 Å. In the third In site, In is bonded to six Tl and six equivalent In atoms to form distorted InTl6In6 cuboctahedra that share corners with five equivalent TlTl10In6 cuboctahedra, corners with twelve InTl6In6 cuboctahedra, edges with ten TlTl6In6 cuboctahedra, edges with twelve InTl6In6 cuboctahedra, faces with six equivalent InTl6In6 cuboctahedra, and faces with fifteen TlTl6In6 cuboctahedra. All In–In bond lengths are 3.47 Å.

36 MATERIALS SCIENCE↗