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At least 271 records · Page 15
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DOE OSTI2020

Materials Data on Tl4Mo(CN)8 by Materials Project

Mo(Tl(CN)2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight molybdenum(6+) molecules and one Tl(CN)2 framework. In the Tl(CN)2 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.77–3.54 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of Tl–N bond distances ranging from 2.79–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.87–3.38 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.76–3.34 Å. There are eight inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3F by Materials Project

(Tl)6F2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two hydrofluoric acid molecules; two thallium molecules; and two Tl sheets oriented in the (0, 0, 1) direction. In each Tl sheet, Tl is bonded in a 4-coordinate geometry to four equivalent Tl atoms. All Tl–Tl bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbTlF3 by Materials Project

RbTlF3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.32 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.17 Å. Tl is bonded to six F atoms to form corner-sharing TlF6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Tl–F bond distances ranging from 2.39–2.42 Å. There are five inequivalent F sites. In the first F site, F is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Tl atoms. In the second F site, F is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the third F site, F is bonded in a 3-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent Rb and two equivalent Tl atoms. In the fifth F site, F is bonded to two equivalent Rb and two equivalent Tl atoms to form a mixture of distorted corner and edge-sharing FRb2Tl2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2S2O15 by Materials Project

(TlSO6)4(O2)3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four trioxidane molecules and four TlSO6 ribbons oriented in the (1, 0, 0) direction. In each TlSO6 ribbon, Tl is bonded to five O atoms to form distorted TlO5 trigonal bipyramids that share corners with two SO4 tetrahedra and corners with two equivalent TlO5 trigonal bipyramids. There are a spread of Tl–O bond distances ranging from 2.06–2.47 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent TlO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are nine 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 single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Tl atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Tl atoms. In the seventh O site, O is bonded in a single-bond geometry to one Tl atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2TlCl5O by Materials Project

Cs2TlOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to one O and nine Cl atoms. The Cs–O bond length is 3.31 Å. There are a spread of Cs–Cl bond distances ranging from 3.50–4.11 Å. Tl is bonded in a trigonal bipyramidal geometry to one O and four Cl atoms. The Tl–O bond length is 2.26 Å. There are two shorter (2.55 Å) and two longer (2.61 Å) Tl–Cl bond lengths. O is bonded in a distorted water-like geometry to two equivalent Cs, one Tl, and one Cl atom. The O–Cl bond length is 1.70 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Tl atom. In the third Cl site, Cl is bonded in a single-bond geometry to two equivalent Cs and one O atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Tl atom to form a mixture of distorted corner and edge-sharing ClCs4Tl square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAsPd6 by Materials Project

Pd6TlAs crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd, one Tl, and three equivalent As atoms. There are a spread of Pd–Pd bond distances ranging from 2.75–3.16 Å. The Pd–Tl bond length is 2.93 Å. All Pd–As bond lengths are 2.73 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to seven Pd, three equivalent Tl, and one As atom. There are three shorter (2.67 Å) and one longer (2.82 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.88 Å. The Pd–As bond length is 2.48 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Tl atoms. All Pd–Tl bond lengths are 3.10 Å. Tl is bonded in a 8-coordinate geometry to fourteen Pd atoms. As is bonded in a body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd3 by Materials Project

Pd3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.88 Å) Pd–Pd bond lengths. All Pd–Tl bond lengths are 2.95 Å. In the second Pd site, Pd is bonded to four equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with sixteen PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, and faces with six PdTl4Pd4 cuboctahedra. All Pd–Tl bond lengths are 2.87 Å. In the third Pd site, Pd is bonded to eight Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with twelve PdTl4Pd4 cuboctahedra, edges with eight equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with four equivalent TlPd12 cuboctahedra, and faces with fourteen PdTl4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.95 Å. All Pd–Tl bond lengths are 2.87 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with eight equivalent TlPd12 cuboctahedra, corners with twelve PdTl4Pd8 cuboctahedra, edges with four equivalent TlPd12 cuboctahedra, edges with sixteen PdTl4Pd8 cuboctahedra, faces with five equivalent TlPd12 cuboctahedra, and faces with nine PdTl4Pd8 cuboctahedra.

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 EuTl3 by Materials Project

EuTl3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded to twelve Tl atoms to form a mixture of corner and face-sharing EuTl12 cuboctahedra. There are a spread of Eu–Tl bond distances ranging from 3.44–3.64 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 4-coordinate geometry to four equivalent Eu atoms. In the second Tl site, Tl is bonded in a 4-coordinate geometry to four equivalent Eu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TlCl5O2 by Materials Project

K2TlO2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to three O and six Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.99 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.64 Å. In the second K site, K is bonded in a 8-coordinate geometry to two equivalent O and six Cl atoms. There are one shorter (2.79 Å) and one longer (3.04 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.15–3.57 Å. Tl is bonded to six Cl atoms to form edge-sharing TlCl6 octahedra. There are a spread of Tl–Cl bond distances ranging from 2.54–2.86 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to three K and one Cl atom. The O–Cl bond length is 1.63 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and one Cl atom. The O–Cl bond length is 2.39 Å. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent K and two equivalent Tl atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to two equivalent K and one Tl atom. In the third Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K, one Tl, and one O atom. In the fourth Cl site, Cl is bonded to two equivalent K, one Tl, and one O atom to form distorted corner-sharing ClK2TlO trigonal pyramids. In the fifth Cl site, Cl is bonded in a 5-coordinate geometry to four K and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Te(PO7)2 by Materials Project

Tl2Te(PO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl is bonded to five O atoms to form distorted TlO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Tl–O bond distances ranging from 2.16–2.28 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent TlO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.50–1.79 Å. Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent TlO5 trigonal bipyramids. There are four shorter (1.90 Å) and two longer (2.24 Å) Te–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Tl and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. The O–O bond length is 1.35 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one P and one O atom. In the sixth O site, O is bonded in a distorted linear geometry to one Tl and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Tl and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Inelastic dark matter scattering off Thallium cannot save DAMA

We study the compatibility of the observed DAMA modulation signal with inelastic scattering of dark matter (DM) off of the 0.1% Thallium (Tl) dopant in DAMA. In this work we test whether there exist regions of parameter space where the Tl interpretation gives a good fit to the most recent data from DAMA, and whether these regions are compatible with the latest constraints from other direct detection experiments. Previously, Chang et al. in 2010, had proposed the Tl interpretation of the DAMA data, and more recently (in 2019) the DAMA/LIBRA collaboration found regions in parameter space of Tl inelastic scattering that differ by more than 10σ from a no modulation hypothesis. We have expanded upon their work by testing whether the regions of parameter space where inelastic DM-Tl scattering gives a good fit to the most recent DAMA data survive the constraints placed by the lack of a DM signal in XENON1T and CRESST-II. In addition, we have tested how these regions change with the main sources of uncertainty: the Tl quenching factor, which has never been measured directly, and the astrophysical uncertainties in the DM distribution. We conclude that inelastic DM scattering off Tl cannot explain the DAMA data in light of null results from other experiments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on SmTl3 by Materials Project

SmTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Tl atoms to form SmTl12 cuboctahedra that share corners with twelve equivalent SmTl12 cuboctahedra, edges with twenty-four equivalent TlSm4Tl8 cuboctahedra, faces with six equivalent SmTl12 cuboctahedra, and faces with twelve equivalent TlSm4Tl8 cuboctahedra. All Sm–Tl bond lengths are 3.41 Å. Tl is bonded to four equivalent Sm and eight equivalent Tl atoms to form distorted TlSm4Tl8 cuboctahedra that share corners with twelve equivalent TlSm4Tl8 cuboctahedra, edges with eight equivalent SmTl12 cuboctahedra, edges with sixteen equivalent TlSm4Tl8 cuboctahedra, faces with four equivalent SmTl12 cuboctahedra, and faces with fourteen equivalent TlSm4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2TlC by Materials Project

Sc2TlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to three equivalent Tl and three equivalent C atoms. All Sc–Tl bond lengths are 3.26 Å. All Sc–C bond lengths are 2.30 Å. Tl is bonded to six equivalent Sc and six equivalent Tl atoms to form distorted TlSc6Tl6 cuboctahedra that share corners with six equivalent TlSc6Tl6 cuboctahedra, corners with six equivalent CSc6 octahedra, edges with six equivalent TlSc6Tl6 cuboctahedra, edges with six equivalent CSc6 octahedra, and faces with six equivalent TlSc6Tl6 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. All Tl–Tl bond lengths are 3.38 Å. C is bonded to six equivalent Sc atoms to form CSc6 octahedra that share corners with six equivalent TlSc6Tl6 cuboctahedra, edges with six equivalent TlSc6Tl6 cuboctahedra, and edges with six equivalent CSc6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2B4O7 by Materials Project

Tl2B4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.62 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.61–3.37 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.61–3.37 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.64–3.39 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.51–3.38 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two Tl1+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3GeTe3 by Materials Project

Tl3GeTe3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six 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 3.34–3.88 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.41–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.33–4.24 Å. In the fourth Tl1+ site, Tl1+ is bonded in a distorted square pyramidal geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.34–3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.38–3.80 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.40–4.25 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.61 Å) and two longer (2.63 Å) Ge–Te bond lengths. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.61–2.63 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge3+ atom. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to five Tl1+ and one Ge3+ atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the fifth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to six Tl1+ and one Ge3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTl3 by Materials Project

TbTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Tl atoms to form TbTl12 cuboctahedra that share corners with twelve equivalent TbTl12 cuboctahedra, edges with twenty-four equivalent TlTb4Tl8 cuboctahedra, faces with six equivalent TbTl12 cuboctahedra, and faces with twelve equivalent TlTb4Tl8 cuboctahedra. All Tb–Tl bond lengths are 3.38 Å. Tl is bonded to four equivalent Tb and eight equivalent Tl atoms to form distorted TlTb4Tl8 cuboctahedra that share corners with twelve equivalent TlTb4Tl8 cuboctahedra, edges with eight equivalent TbTl12 cuboctahedra, edges with sixteen equivalent TlTb4Tl8 cuboctahedra, faces with four equivalent TbTl12 cuboctahedra, and faces with fourteen equivalent TlTb4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTl3 by Materials Project

LaTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded to twelve equivalent Tl atoms to form LaTl12 cuboctahedra that share corners with twelve equivalent LaTl12 cuboctahedra, edges with twenty-four equivalent TlLa4Tl8 cuboctahedra, faces with six equivalent LaTl12 cuboctahedra, and faces with twelve equivalent TlLa4Tl8 cuboctahedra. All La–Tl bond lengths are 3.47 Å. Tl is bonded to four equivalent La and eight equivalent Tl atoms to form distorted TlLa4Tl8 cuboctahedra that share corners with twelve equivalent TlLa4Tl8 cuboctahedra, edges with eight equivalent LaTl12 cuboctahedra, edges with sixteen equivalent TlLa4Tl8 cuboctahedra, faces with four equivalent LaTl12 cuboctahedra, and faces with fourteen equivalent TlLa4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å.

36 MATERIALS SCIENCE↗