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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca4Tl3O9 by Materials Project

Ca4Tl3O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.81 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three TlO6 octahedra, edges with three equivalent TlO6 octahedra, and edges with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–62°. There are a spread of Ca–O bond distances ranging from 2.27–2.43 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent TlO6 octahedra, and edges with five equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Tl–O bond distances ranging from 2.11–2.44 Å. In the second Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four equivalent CaO6 octahedra, edges with two equivalent TlO6 octahedra, and edges with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two shorter (2.22 Å) and four longer (2.39 Å) Tl–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to two equivalent Ca and three equivalent Tl atoms to form distorted OCa2Tl3 trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with five equivalent OCa3Tl tetrahedra, corners with two equivalent OCa4Tl trigonal bipyramids, edges with three equivalent OCa2Tl4 octahedra, an edgeedge with one OCa3Tl tetrahedra, and edges with five OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. In the second O site, O is bonded to three equivalent Ca and two equivalent Tl atoms to form OCa3Tl2 square pyramids that share corners with two equivalent OCa3Tl2 square pyramids, corners with three equivalent OCa3Tl tetrahedra, corners with four equivalent OCa4Tl trigonal bipyramids, edges with five equivalent OCa3Tl2 square pyramids, and edges with three equivalent OCa4Tl trigonal bipyramids. In the third O site, O is bonded to three Ca and one Tl atom to form OCa3Tl tetrahedra that share corners with three equivalent OCa3Tl2 square pyramids, corners with two equivalent OCa3Tl tetrahedra, corners with nine OCa4Tl trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, and edges with two OCa4Tl trigonal bipyramids. In the fourth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with two equivalent OCa2Tl4 octahedra, corners with four equivalent OCa3Tl2 square pyramids, corners with four equivalent OCa3Tl tetrahedra, corners with three OCa2Tl3 trigonal bipyramids, edges with three equivalent OCa3Tl2 square pyramids, an edgeedge with one OCa3Tl tetrahedra, and edges with three OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the fifth O site, O is bonded to two equivalent Ca and four equivalent Tl atoms to form OCa2Tl4 octahedra that share corners with eight OCa4Tl trigonal bipyramids, edges with two equivalent OCa2Tl4 octahedra, edges with four equivalent OCa3Tl tetrahedra, and edges with six equivalent OCa2Tl3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3S by Materials Project

(Tl)3S crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen sulfide molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight Tl atoms. There are four shorter (3.32 Å) and four longer (3.48 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 12-coordinate geometry to eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Natural thermoluminescence of Antarctic meteorites and related studies

The natural thermoluminescence (TL) laboratory's primary purpose is to provide data on newly recovered Antarctic meteorites that can be included in discovery announcements and to investigate the scientific implications of the data. Natural TL levels of meteorites are indicators of recent thermal history and terrestrial history, and the data can be used to study the orbital/radiation history of groups of meteorites (e.g., H chondrites) or to study the processes leading to the concentration of meteorites at certain sites in Antarctica. An important application of these data is the identification of fragments, or "pairs" of meteorites produced during atmospheric passage or during terrestrial weathering. Thermoluminescence data are particularly useful for pairing within the most common meteorite classes, which typically exhibit very limited petrographic and chemical diversity. Although not originally part of the laboratory's objectives, TL data are also useful in the identification and classification of petrographically or mineralogically unusual meteorites, including unequilibrated ordinary chondrites and some basaltic achondrites. In support of its primary mission, the laboratory also engages in TL studies of modern falls, finds from hot deserts, and terrestrial analogs and conducts detailed studies of the TL properties of certain classes of meteorites. These studies include the measurement of TL profiles in meteorites, the determination of TL levels of finds from the Sahara and the Nullarbor region of Australia, and comparison of TL data to other indicators of irradiation or terrestrial history, such as cosmogenic noble gas and radionuclide abundances. Our current work can be divided into five subcategories, (a) TL survey of Antarctic meteorites, (b) pairing and field relations of Antarctic meteorites, (c) characterization of TL systematics of meteorites, (d) comparison of natural TL and other terrestrial age indicators for Antarctic meteorites, and for meteorites from hot deserts, and (e) characterization of the TL properties of fusion crust of meteorites.

Benoit, Paul H.↗
DOE OSTI2020

Materials Data on Tl3AgI5 by Materials Project

AgTl3I5 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Ag2+ is bonded to six I1- atoms to form face-sharing AgI6 octahedra. There are three shorter (3.10 Å) and three longer (3.14 Å) Ag–I bond lengths. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.36–4.25 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.47–4.24 Å. There are sixteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the third I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to six Tl1+ and one I1- atom. The I–I bond length is 3.30 Å. In the fifth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. The I–Tl bond length is 3.63 Å. In the sixth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.14 Å. In the seventh I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å. In the eighth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the ninth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. The I–I bond length is 2.91 Å. In the tenth I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the eleventh I1- site, I1- is bonded in a distorted body-centered cubic geometry to six Tl1+ and two I1- atoms. In the twelfth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. The I–Tl bond length is 3.64 Å. In the thirteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Tl bond lengths are 3.64 Å. In the fourteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. In the fifteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. Both I–Ag bond lengths are 3.10 Å. In the sixteenth I1- site, I1- is bonded in a 7-coordinate geometry to two equivalent Ag2+ and five Tl1+ atoms. The I–Tl bond length is 3.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Tl2Sb3 by Materials Project

K6Tl2Sb3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to three Tl1+ and four Sb+2.67- atoms. There are a spread of K–Tl bond distances ranging from 3.71–3.95 Å. There are a spread of K–Sb bond distances ranging from 3.60–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent Tl1+ and four Sb+2.67- atoms. There are one shorter (3.66 Å) and one longer (3.89 Å) K–Tl bond lengths. There are a spread of K–Sb bond distances ranging from 3.67–3.80 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Sb+2.67- atoms. The K–Tl bond length is 3.49 Å. There are a spread of K–Sb bond distances ranging from 3.59–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Sb+2.67- atoms. The K–Tl bond length is 3.49 Å. There are a spread of K–Sb bond distances ranging from 3.66–3.72 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and four Sb+2.67- atoms. There are one shorter (3.64 Å) and one longer (3.91 Å) K–Tl bond lengths. There are a spread of K–Sb bond distances ranging from 3.60–3.87 Å. In the sixth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (3.53 Å) and two longer (3.63 Å) K–Sb bond lengths. In the seventh K1+ site, K1+ is bonded in a see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (3.53 Å) and two longer (3.70 Å) K–Sb bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six K1+, one Tl1+, and three Sb+2.67- atoms. The Tl–Tl bond length is 3.77 Å. There are a spread of Tl–Sb bond distances ranging from 3.26–3.28 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three K1+, two Tl1+, and three Sb+2.67- atoms. The Tl–Tl bond length is 3.30 Å. There are a spread of Tl–Sb bond distances ranging from 3.13–3.22 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to eight K1+ and two Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a distorted q6 geometry to eight K1+ and two Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to eight K1+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl9SbSe6 by Materials Project

Tl9SbSe6 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are eleven inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.05–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.00–3.72 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.86 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.06–3.61 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.98–3.85 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.99–3.77 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are one shorter (3.11 Å) and four longer (3.44 Å) Tl–Se bond lengths. In the eighth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.18–3.51 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.69 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.05–3.40 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are four shorter (3.23 Å) and one longer (3.26 Å) Tl–Se bond lengths. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form corner-sharing SbSe6 octahedra. There are a spread of Sb–Se bond distances ranging from 2.78–3.11 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.66–3.38 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form corner-sharing SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 34°. There are one shorter (2.53 Å) and four longer (3.10 Å) Sb–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Tl1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to eight Tl1+ and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to eight Tl1+ and one Sb3+ atom. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sb3+ atom. In the eighth Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to eight Tl1+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted octahedral geometry to five Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3V by Materials Project

VTl3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V is bonded to twelve Tl atoms to form VTl12 cuboctahedra that share corners with four equivalent VTl12 cuboctahedra, corners with eight equivalent TlTl8V4 cuboctahedra, edges with eight equivalent VTl12 cuboctahedra, edges with sixteen equivalent TlTl8V4 cuboctahedra, faces with four equivalent VTl12 cuboctahedra, and faces with fourteen TlTl8V4 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.32 Å) V–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent V and eight Tl atoms to form TlTl8V4 cuboctahedra that share corners with twelve equivalent TlTl8V4 cuboctahedra, edges with eight equivalent VTl12 cuboctahedra, edges with sixteen TlTl8V4 cuboctahedra, faces with four equivalent VTl12 cuboctahedra, and faces with fourteen TlTl8V4 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.32 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent V and eight equivalent Tl atoms to form TlTl8V4 cuboctahedra that share corners with four equivalent TlTl8V4 cuboctahedra, corners with eight equivalent VTl12 cuboctahedra, edges with twenty-four TlTl8V4 cuboctahedra, faces with six equivalent VTl12 cuboctahedra, and faces with twelve TlTl8V4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Zn by Materials Project

ZnTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zn is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Zn–Tl bond lengths are 3.32 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tl–Tl bond lengths are 3.32 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Te by Materials Project

Tl2Te crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are eleven inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Te2- atoms to form corner-sharing TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Tl–Te bond distances ranging from 3.41–3.52 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.17 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.89 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 3.31–3.85 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–4.20 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.36 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 3.23–3.80 Å. In the eighth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.28–3.73 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.24–4.09 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–4.07 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.39 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Ir by Materials Project

IrTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ir–Tl bond lengths are 3.15 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Ir and four equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing TlTl4Ir4 tetrahedra. All Tl–Tl bond lengths are 3.15 Å. In the second Tl site, Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Si by Materials Project

Tl3Si 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 Si atoms. All Tl–Tl bond lengths are 3.29 Å. All Tl–Si bond lengths are 3.29 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↗
DOE OSTI2020

Materials Data on RbTl3 by Materials Project

RbTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a distorted body-centered cubic geometry to fourteen Tl atoms. There are eight shorter (3.57 Å) and six longer (4.12 Å) Rb–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Rb and four equivalent Tl atoms to form a mixture of corner, edge, and face-sharing TlRb4Tl4 tetrahedra. All Tl–Tl bond lengths are 3.57 Å. In the second Tl site, Tl is bonded in a 6-coordinate geometry to six equivalent Rb and eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTl3 by Materials Project

HfTl3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded to twelve Tl atoms to form HfTl12 cuboctahedra that share corners with four equivalent HfTl12 cuboctahedra, edges with eight equivalent HfTl12 cuboctahedra, edges with sixteen equivalent TlHf4Tl8 cuboctahedra, faces with four equivalent HfTl12 cuboctahedra, and faces with eight equivalent TlHf4Tl8 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.37 Å) Hf–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Hf and eight Tl atoms to form TlHf4Tl8 cuboctahedra that share corners with twelve equivalent TlHf4Tl8 cuboctahedra, edges with eight equivalent HfTl12 cuboctahedra, edges with eight equivalent TlHf4Tl8 cuboctahedra, faces with four equivalent HfTl12 cuboctahedra, and faces with ten equivalent TlHf4Tl8 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.37 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a distorted square co-planar geometry to four equivalent Hf and eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnTl3 by Materials Project

MnTl3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn is bonded to twelve Tl atoms to form MnTl12 cuboctahedra that share corners with four equivalent MnTl12 cuboctahedra, corners with eight equivalent TlMn4Tl8 cuboctahedra, edges with eight equivalent MnTl12 cuboctahedra, edges with sixteen equivalent TlMn4Tl8 cuboctahedra, faces with four equivalent MnTl12 cuboctahedra, and faces with fourteen TlMn4Tl8 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.37 Å) Mn–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to four equivalent Mn and eight Tl atoms to form TlMn4Tl8 cuboctahedra that share corners with twelve equivalent TlMn4Tl8 cuboctahedra, edges with eight equivalent MnTl12 cuboctahedra, edges with sixteen TlMn4Tl8 cuboctahedra, faces with four equivalent MnTl12 cuboctahedra, and faces with fourteen TlMn4Tl8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.37 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded to four equivalent Mn and eight equivalent Tl atoms to form TlMn4Tl8 cuboctahedra that share corners with four equivalent TlMn4Tl8 cuboctahedra, corners with eight equivalent MnTl12 cuboctahedra, edges with twenty-four TlMn4Tl8 cuboctahedra, faces with six equivalent MnTl12 cuboctahedra, and faces with twelve TlMn4Tl8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Cd by Materials Project

CdTl3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Cd–Tl bond lengths are 3.39 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Tl–Tl bond lengths are 3.39 Å. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTl by Materials Project

LiTl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 1-coordinate geometry to four Tl atoms. There are one shorter (2.88 Å) and three longer (3.33 Å) Li–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 Li and three equivalent Tl atoms. All Tl–Tl bond lengths are 2.99 Å. In the second Tl site, Tl is bonded in a distorted linear geometry to two equivalent Li and three equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3(SO4)2 by Materials Project

Tl3(SO4)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Tl3(SO4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form distorted TlO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.64–2.72 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.61 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Tl and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5Tl3 by Materials Project

Er5Tl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 6-coordinate geometry to six Tl atoms. There are two shorter (3.19 Å) and four longer (3.20 Å) Er–Tl bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Er–Tl bond distances ranging from 3.12–3.66 Å. In the third Er site, Er is bonded in a 3-coordinate geometry to five Tl atoms. There are a spread of Er–Tl bond distances ranging from 3.11–3.66 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Er atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Er atoms.

36 MATERIALS SCIENCE↗