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DOE OSTI2020

Materials Data on YbTlPd by Materials Project

YbPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. All Yb–Pd bond lengths are 3.10 Å. There are two shorter (3.27 Å) and four longer (3.39 Å) Yb–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.88 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.88 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Yb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Tl2 by Materials Project

Li5Tl2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Li5Tl2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Tl atoms. There are six shorter (2.90 Å) and two longer (2.98 Å) Li–Li bond lengths. All Li–Tl bond lengths are 3.32 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Tl atoms. All Li–Tl bond lengths are 2.95 Å. In the third Li site, Li is bonded to three equivalent Li and four equivalent Tl atoms to form a mixture of distorted corner, edge, and face-sharing LiLi3Tl4 tetrahedra. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–Tl bond lengths. Tl is bonded in a 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Te3 by Materials Project

Tl5Te3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.46 Å. There are a spread of Tl–Te bond distances ranging from 3.33–3.57 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Te+1.67- atoms. The Tl–Tl bond length is 3.49 Å. There are a spread of Tl–Te bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to four Tl1+ and two Te+1.67- atoms. There are one shorter (3.24 Å) and one longer (3.46 Å) Tl–Te bond lengths. There are three inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a 7-coordinate geometry to six Tl1+ and one Te+1.67- atom. The Te–Te bond length is 3.07 Å. In the second Te+1.67- site, Te+1.67- is bonded in a distorted q6 geometry to ten Tl1+ atoms. In the third Te+1.67- site, Te+1.67- is bonded in a distorted octahedral geometry to two equivalent Tl1+ and four equivalent Te+1.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeTlPd by Materials Project

CePdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.11 Å) and one longer (3.23 Å) Ce–Pd bond lengths. There are two shorter (3.28 Å) and four longer (3.46 Å) Ce–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.96 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Ce and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErTlPd by Materials Project

ErPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.04 Å) and one longer (3.15 Å) Er–Pd bond lengths. There are two shorter (3.20 Å) and four longer (3.35 Å) Er–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.82 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.91 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Er and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTlPd by Materials Project

GdPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.09 Å) and one longer (3.19 Å) Gd–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.40 Å) Gd–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.94 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Gd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTlPd by Materials Project

LaPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.16 Å) and one longer (3.29 Å) La–Pd bond lengths. There are two shorter (3.36 Å) and four longer (3.52 Å) La–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.89 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Tl atoms. All Pd–Tl bond lengths are 3.03 Å. Tl is bonded in a 10-coordinate geometry to six equivalent La and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTlPd by Materials Project

NdPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.12 Å) and one longer (3.24 Å) Nd–Pd bond lengths. There are two shorter (3.30 Å) and four longer (3.46 Å) Nd–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.87 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.99 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Nd and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbTlPd by Materials Project

TbPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.07 Å) and one longer (3.17 Å) Tb–Pd bond lengths. There are two shorter (3.23 Å) and four longer (3.38 Å) Tb–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.93 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Tb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTlPd by Materials Project

SmPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.10 Å) and one longer (3.21 Å) Sm–Pd bond lengths. There are two shorter (3.27 Å) and four longer (3.42 Å) Sm–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.86 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.96 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Tl2 by Materials Project

Mg5Tl2 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Tl atoms. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Tl bond distances ranging from 2.99–3.22 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four equivalent Tl atoms. The Mg–Mg bond length is 3.37 Å. There are two shorter (2.99 Å) and two longer (3.12 Å) Mg–Tl bond lengths. In the third Mg site, Mg is bonded to eight Mg and four equivalent Tl atoms to form a mixture of distorted corner and face-sharing MgMg8Tl4 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å. All Mg–Tl bond lengths are 3.08 Å. Tl is bonded in a distorted q6 geometry to ten Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCoMo2 by Materials Project

Mo2CoTl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four equivalent Mo and four equivalent Tl atoms to form distorted edge-sharing MoTl4Mo4 tetrahedra. All Mo–Mo bond lengths are 2.76 Å. All Mo–Tl bond lengths are 2.76 Å. In the second Mo site, Mo is bonded in a 4-coordinate geometry to four equivalent Mo, four equivalent Co, and six equivalent Tl atoms. All Mo–Co bond lengths are 2.76 Å. All Mo–Tl bond lengths are 3.19 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent Mo and four equivalent Tl atoms. All Co–Tl bond lengths are 2.76 Å. Tl is bonded in a distorted body-centered cubic geometry to ten Mo and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
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↗
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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.

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