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DOE OSTI2020

Materials Data on NaTl by Materials Project

NaTl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a 11-coordinate geometry to four equivalent Na and seven Tl atoms. There are three shorter (3.46 Å) and one longer (3.55 Å) Na–Na bond lengths. There are one shorter (3.39 Å) and six longer (3.54 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Na and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.06 Å. In the second Tl site, Tl is bonded in a 11-coordinate geometry to eight equivalent Na and three equivalent Tl atoms.

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Materials Data on Tm5Tl3 by Materials Project

Tm5Tl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Tl atoms. All Tm–Tl bond lengths are 3.17 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Tm–Tl bond distances ranging from 3.12–3.62 Å. In the third Tm site, Tm is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Tm–Tl bond distances ranging from 3.10–3.62 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Tm atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Tm atoms.

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Materials Data on Tl3Ge by Materials Project

Tl3Ge is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm 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 four equivalent Tl and four equivalent Ge atoms. All Tl–Tl bond lengths are 3.32 Å. All Tl–Ge bond lengths are 3.32 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.

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Materials Data on NaTl by Materials Project

NaTl crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to three equivalent Na and eight Tl atoms. There are two shorter (3.45 Å) and one longer (3.70 Å) Na–Na bond lengths. There are a spread of Na–Tl bond distances ranging from 3.19–3.70 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to eight equivalent Na and four Tl atoms to form a mixture of face, edge, and corner-sharing TlNa8Tl4 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.40 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 10-coordinate geometry to eight equivalent Na and two equivalent Tl atoms.

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Materials Data on Tl3Ga by Materials Project

Tl3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent Ga atoms. All Tl–Tl bond lengths are 3.36 Å. All Tl–Ga bond lengths are 3.36 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.

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Materials Data on MgTl3 by Materials Project

MgTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Mg–Tl bond lengths are 3.34 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Tl–Tl bond lengths are 3.34 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.

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Materials Data on Tl3Si by Materials Project

Tl3Si is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm 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 four equivalent Tl and four equivalent Si atoms. All Tl–Tl bond lengths are 3.30 Å. All Tl–Si bond lengths are 3.30 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.

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Materials Data on Tl3Cu by Materials Project

CuTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded to twelve Tl atoms to form CuTl12 cuboctahedra that share corners with four equivalent CuTl12 cuboctahedra, corners with eight equivalent TlTl8Cu4 cuboctahedra, edges with eight equivalent CuTl12 cuboctahedra, edges with sixteen equivalent TlTl8Cu4 cuboctahedra, faces with four equivalent CuTl12 cuboctahedra, and faces with fourteen TlTl8Cu4 cuboctahedra. There are four shorter (3.23 Å) and eight longer (3.38 Å) Cu–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Cu and eight Tl atoms to form TlTl8Cu4 cuboctahedra that share corners with twelve equivalent TlTl8Cu4 cuboctahedra, edges with eight equivalent CuTl12 cuboctahedra, edges with sixteen TlTl8Cu4 cuboctahedra, faces with four equivalent CuTl12 cuboctahedra, and faces with fourteen TlTl8Cu4 cuboctahedra. There are four shorter (3.23 Å) and four longer (3.38 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Cu and eight equivalent Tl atoms to form distorted TlTl8Cu4 cuboctahedra that share corners with four equivalent TlTl8Cu4 cuboctahedra, corners with eight equivalent CuTl12 cuboctahedra, edges with twenty-four TlTl8Cu4 cuboctahedra, faces with six equivalent CuTl12 cuboctahedra, and faces with twelve TlTl8Cu4 cuboctahedra.

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Materials Data on Tl3Cd by Materials Project

CdTl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cd is bonded to twelve Tl atoms to form CdTl12 cuboctahedra that share corners with four equivalent CdTl12 cuboctahedra, corners with eight equivalent TlTl8Cd4 cuboctahedra, edges with eight equivalent CdTl12 cuboctahedra, edges with sixteen equivalent TlTl8Cd4 cuboctahedra, faces with four equivalent CdTl12 cuboctahedra, and faces with fourteen TlTl8Cd4 cuboctahedra. There are four shorter (3.43 Å) and eight longer (3.47 Å) Cd–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Cd and eight Tl atoms to form TlTl8Cd4 cuboctahedra that share corners with twelve equivalent TlTl8Cd4 cuboctahedra, edges with eight equivalent CdTl12 cuboctahedra, edges with sixteen TlTl8Cd4 cuboctahedra, faces with four equivalent CdTl12 cuboctahedra, and faces with fourteen TlTl8Cd4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.47 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Cd and eight equivalent Tl atoms to form TlTl8Cd4 cuboctahedra that share corners with four equivalent TlTl8Cd4 cuboctahedra, corners with eight equivalent CdTl12 cuboctahedra, edges with twenty-four TlTl8Cd4 cuboctahedra, faces with six equivalent CdTl12 cuboctahedra, and faces with twelve TlTl8Cd4 cuboctahedra.

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Materials Data on NaTl3 by Materials Project

NaTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Tl atoms to form NaTl12 cuboctahedra that share corners with four equivalent NaTl12 cuboctahedra, edges with eight equivalent NaTl12 cuboctahedra, edges with sixteen equivalent TlNa4Tl8 cuboctahedra, faces with four equivalent NaTl12 cuboctahedra, and faces with eight equivalent TlNa4Tl8 cuboctahedra. There are four shorter (3.43 Å) and eight longer (3.49 Å) Na–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Na and eight Tl atoms to form distorted TlNa4Tl8 cuboctahedra that share corners with twelve equivalent TlNa4Tl8 cuboctahedra, edges with eight equivalent NaTl12 cuboctahedra, edges with eight equivalent TlNa4Tl8 cuboctahedra, faces with four equivalent NaTl12 cuboctahedra, and faces with ten equivalent TlNa4Tl8 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.49 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Tl atoms.

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Materials Data on Tl3Zn by Materials Project

ZnTl3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn is bonded to twelve Tl atoms to form distorted ZnTl12 cuboctahedra that share corners with four equivalent ZnTl12 cuboctahedra, corners with eight equivalent TlTl8Zn4 cuboctahedra, edges with eight equivalent ZnTl12 cuboctahedra, edges with sixteen equivalent TlTl8Zn4 cuboctahedra, faces with four equivalent ZnTl12 cuboctahedra, and faces with fourteen TlTl8Zn4 cuboctahedra. There are four shorter (3.37 Å) and eight longer (3.43 Å) Zn–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Zn and eight Tl atoms to form distorted TlTl8Zn4 cuboctahedra that share corners with twelve equivalent TlTl8Zn4 cuboctahedra, edges with eight equivalent ZnTl12 cuboctahedra, edges with sixteen TlTl8Zn4 cuboctahedra, faces with four equivalent ZnTl12 cuboctahedra, and faces with fourteen TlTl8Zn4 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.43 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Zn and eight equivalent Tl atoms to form TlTl8Zn4 cuboctahedra that share corners with four equivalent TlTl8Zn4 cuboctahedra, corners with eight equivalent ZnTl12 cuboctahedra, edges with twenty-four TlTl8Zn4 cuboctahedra, faces with six equivalent ZnTl12 cuboctahedra, and faces with twelve TlTl8Zn4 cuboctahedra.

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Materials Data on Tl3Ag by Materials Project

AgTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve Tl atoms to form AgTl12 cuboctahedra that share corners with four equivalent AgTl12 cuboctahedra, corners with eight equivalent TlTl8Ag4 cuboctahedra, edges with eight equivalent AgTl12 cuboctahedra, edges with sixteen equivalent TlTl8Ag4 cuboctahedra, faces with four equivalent AgTl12 cuboctahedra, and faces with fourteen TlTl8Ag4 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.45 Å) Ag–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ag and eight Tl atoms to form TlTl8Ag4 cuboctahedra that share corners with twelve equivalent TlTl8Ag4 cuboctahedra, edges with eight equivalent AgTl12 cuboctahedra, edges with sixteen TlTl8Ag4 cuboctahedra, faces with four equivalent AgTl12 cuboctahedra, and faces with fourteen TlTl8Ag4 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.45 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Ag and eight equivalent Tl atoms to form distorted TlTl8Ag4 cuboctahedra that share corners with four equivalent TlTl8Ag4 cuboctahedra, corners with eight equivalent AgTl12 cuboctahedra, edges with twenty-four TlTl8Ag4 cuboctahedra, faces with six equivalent AgTl12 cuboctahedra, and faces with twelve TlTl8Ag4 cuboctahedra.

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Materials Data on LiTl3 by Materials Project

LiTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Tl atoms to form LiTl12 cuboctahedra that share corners with four equivalent LiTl12 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with sixteen equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with eight equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and eight longer (3.44 Å) Li–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Li and eight Tl atoms to form distorted TlLi4Tl8 cuboctahedra that share corners with twelve equivalent TlLi4Tl8 cuboctahedra, edges with eight equivalent LiTl12 cuboctahedra, edges with eight equivalent TlLi4Tl8 cuboctahedra, faces with four equivalent LiTl12 cuboctahedra, and faces with ten equivalent TlLi4Tl8 cuboctahedra. There are four shorter (3.32 Å) and four longer (3.44 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Tl atoms.

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Materials Data on Y5Tl3 by Materials Project

Y5Tl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Tl atoms. All Y–Tl bond lengths are 3.22 Å. In the second Y site, Y is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.17–3.70 Å. In the third Y site, Y is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Y–Tl bond distances ranging from 3.16–3.70 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Y atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Y atoms.

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DOE OSTI2020

Materials Data on Tl3Bi by Materials Project

Tl3Bi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Tl atoms to form TlTl12 cuboctahedra that share corners with twelve equivalent BiTl6Bi6 cuboctahedra, corners with eighteen TlTl12 cuboctahedra, edges with eighteen TlTl12 cuboctahedra, faces with two equivalent BiTl6Bi6 cuboctahedra, and faces with six equivalent TlTl12 cuboctahedra. There are six shorter (3.54 Å) and six longer (3.57 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to three equivalent Tl and three equivalent Bi atoms to form distorted TlTl3Bi3 cuboctahedra that share corners with six equivalent BiTl6Bi6 cuboctahedra, corners with eighteen TlTl12 cuboctahedra, edges with six equivalent BiTl6Bi6 cuboctahedra, edges with twelve TlTl12 cuboctahedra, and faces with two equivalent TlTl3Bi3 cuboctahedra. All Tl–Bi bond lengths are 3.54 Å. Bi is bonded to six equivalent Tl and six equivalent Bi atoms to form distorted BiTl6Bi6 cuboctahedra that share corners with six equivalent BiTl6Bi6 cuboctahedra, corners with twenty-four TlTl12 cuboctahedra, edges with six equivalent BiTl6Bi6 cuboctahedra, edges with twelve equivalent TlTl3Bi3 cuboctahedra, faces with two equivalent TlTl12 cuboctahedra, and faces with six equivalent BiTl6Bi6 cuboctahedra. All Bi–Bi bond lengths are 3.57 Å.

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Materials Data on Na4TlAu by Materials Project

Na4AuTl crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to four equivalent Au and one Tl atom. All Na–Au bond lengths are 3.07 Å. The Na–Tl bond length is 3.31 Å. In the second Na site, Na is bonded in a 11-coordinate geometry to five Na and six equivalent Tl atoms. There are a spread of Na–Na bond distances ranging from 3.27–3.31 Å. There are four shorter (3.59 Å) and two longer (3.74 Å) Na–Tl bond lengths. In the third Na site, Na is bonded in a 12-coordinate geometry to one Na, two equivalent Au, and three equivalent Tl atoms. Both Na–Au bond lengths are 3.13 Å. There are two shorter (3.66 Å) and one longer (3.77 Å) Na–Tl bond lengths. Au is bonded in a 10-coordinate geometry to eight Na and two equivalent Au atoms. Both Au–Au bond lengths are 2.77 Å. Tl is bonded in a 1-coordinate geometry to thirteen Na and one Tl atom. The Tl–Tl bond length is 3.16 Å.

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Materials Data on Ba(TlHg)2 by Materials Project

Ba(HgTl)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to nine Hg and six equivalent Tl atoms. There are a spread of Ba–Hg bond distances ranging from 3.67–4.03 Å. There are four shorter (3.74 Å) and two longer (4.23 Å) Ba–Tl bond lengths. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to five equivalent Ba, three Hg, and two equivalent Tl atoms. There are two shorter (2.98 Å) and one longer (2.99 Å) Hg–Hg bond lengths. Both Hg–Tl bond lengths are 3.24 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Ba, two equivalent Hg, and two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.18 Å. Tl is bonded in a 2-coordinate geometry to three equivalent Ba, two Hg, and five equivalent Tl atoms. There are one shorter (3.19 Å) and four longer (3.45 Å) Tl–Tl bond lengths.

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Materials Data on Nb2Tl5S4Br9 by Materials Project

Nb2Tl5S4Br9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br1- atoms. All Nb–S bond lengths are 2.51 Å. There are two shorter (2.71 Å) and two longer (2.80 Å) Nb–Br bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.29–3.77 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Br1- atoms to form corner-sharing TlBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.30 Å) and two longer (3.73 Å) Tl–Br bond lengths. S2- is bonded in a 5-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Br1- site, Br1- is bonded to six Tl+1.40+ atoms to form corner-sharing BrTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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