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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
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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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
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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°.

36 MATERIALS SCIENCE↗
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Materials Data on Tl9SbTe6 by Materials Project

Tl9SbTe6 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.70 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.78 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.74 Å. In the fifth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share a cornercorner with one TlTe6 octahedra, a cornercorner with one SbTe6 octahedra, and corners with four equivalent SbTe6 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.70 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.72 Å. In the eighth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with five SbTe6 octahedra and a cornercorner with one SbTe6 square pyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Tl–Te bond distances ranging from 3.54–3.73 Å. In the ninth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.55 Å) and two longer (3.57 Å) Tl–Te bond lengths. In the tenth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with two equivalent TlTe6 octahedra and corners with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (3.47 Å) and four longer (3.54 Å) Tl–Te bond lengths. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four equivalent TlTe6 octahedra and corners with two equivalent SbTe6 square pyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (3.18 Å) and two longer (3.25 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.07–3.25 Å. In the third Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.17 Å) and two longer (3.19 Å) Sb–Te bond lengths. In the fourth Sb3+ site, Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 square pyramids that share a cornercorner with one SbTe6 octahedra and corners with five TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 2.95–3.66 Å. In the fifth Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.07–3.25 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to eight Tl1+ and two Sb3+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the sixth Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the seventh Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the ninth Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the tenth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zr(TlSe)4 by Materials Project

Zr(TlSe)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.82 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.83 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two equivalent ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are two shorter (2.73 Å) and four longer (2.76 Å) Zr–Se bond lengths. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Tl–Se bond distances ranging from 3.03–3.46 Å. In the second Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–Se bond distances ranging from 3.07–3.44 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.33 Å. In the fourth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–Se bond distances ranging from 3.05–3.50 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.42 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.02–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Tl–Se bond distances ranging from 3.03–3.43 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.99–3.35 Å. In the ninth Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.47 Å. In the tenth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, edges with three ZrSe6 octahedra, and edges with four TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Tl–Se bond distances ranging from 3.04–3.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the second Se2- site, Se2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with six SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with eight SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the ninth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TlS)4 by Materials Project

Zr(TlS)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three TlS5 square pyramids, edges with two ZrS6 octahedra, and edges with six TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.68 Å. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four TlS5 square pyramids, edges with two ZrS6 octahedra, and edges with four TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.70 Å. In the third Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent TlS5 square pyramids, edges with two equivalent ZrS6 octahedra, and edges with four TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.59–2.63 Å. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two equivalent ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and an edgeedge with one TlS5 square pyramid. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Tl–S bond distances ranging from 2.88–3.40 Å. In the second Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–S bond distances ranging from 2.94–3.43 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.88–3.24 Å. In the fourth Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with two TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Tl–S bond distances ranging from 2.92–3.48 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.42 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.90–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Tl–S bond distances ranging from 2.89–3.37 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.88–3.26 Å. In the ninth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.89–3.43 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 2.91–3.41 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the second S2- site, S2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form distorted SZr2Tl4 octahedra that share a cornercorner with one SZrTl5 octahedra and edges with two SZr2Tl4 octahedra. The corner-sharing octahedral tilt angles are 19°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth S2- site, S2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SZr2Tl4 octahedra that share a cornercorner with one SZr2Tl4 octahedra and edges with three SZrTl5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the ninth S2- site, S2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted corner and edge-sharing SZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu3Te2 by Materials Project

Cu3TlTe2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.85 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.81 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.69–2.88 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–2.89 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.60–2.89 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and four Te2- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Te bond distances ranging from 2.58–2.92 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.77 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.68 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Cu1+ and four Te2- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Te bond distances ranging from 2.61–2.85 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+, one Tl1+, and four Te2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Te bond distances ranging from 2.59–2.89 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+, one Tl1+, and four Te2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Te bond distances ranging from 2.60–2.89 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.58 Å) and one longer (3.65 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.58–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.57 Å) and one longer (3.65 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.59–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to one Cu1+, two Tl1+, and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.47–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to one Cu1+, two Tl1+, and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.47–3.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to seven Cu1+ and four Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Cu1+ and four Tl1+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to six Cu1+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗