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DOE OSTI2020

Materials Data on K3Tl by Materials Project

K3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with twelve equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen KK8Tl4 cuboctahedra. There are four shorter (4.15 Å) and four longer (4.18 Å) K–K bond lengths. All K–Tl bond lengths are 4.15 Å. In the second K site, K is bonded to eight equivalent K and four equivalent Tl atoms to form distorted KK8Tl4 cuboctahedra that share corners with four equivalent KK8Tl4 cuboctahedra, corners with eight equivalent TlK12 cuboctahedra, edges with twenty-four KK8Tl4 cuboctahedra, faces with six equivalent TlK12 cuboctahedra, and faces with twelve KK8Tl4 cuboctahedra. All K–Tl bond lengths are 4.18 Å. Tl is bonded to twelve K atoms to form TlK12 cuboctahedra that share corners with four equivalent TlK12 cuboctahedra, corners with eight equivalent KK8Tl4 cuboctahedra, edges with eight equivalent TlK12 cuboctahedra, edges with sixteen equivalent KK8Tl4 cuboctahedra, faces with four equivalent TlK12 cuboctahedra, and faces with fourteen KK8Tl4 cuboctahedra.

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Materials Data on Pr6TlFe13 by Materials Project

Pr6Fe13Tl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Tl atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.33 Å. Both Pr–Tl bond lengths are 3.40 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. The Pr–Tl bond length is 3.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMgTl2 by Materials Project

BaMgTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaMgTl2 ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent Tl atoms. Both Ba–Tl bond lengths are 3.13 Å. Mg is bonded in a linear geometry to two equivalent Tl atoms. Both Mg–Tl bond lengths are 2.74 Å. Tl is bonded in a linear geometry to one Ba and one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Tl3 by Materials Project

Ho5Tl3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All Ho–Tl bond lengths are 3.21 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to five equivalent Tl atoms. There are a spread of Ho–Tl bond distances ranging from 3.14–3.68 Å. Tl is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSrTl2 by Materials Project

NaSrTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaSrTl2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Tl atoms. Both Na–Tl bond lengths are 3.13 Å. Sr is bonded in a linear geometry to two equivalent Tl atoms. Both Sr–Tl bond lengths are 3.30 Å. Tl is bonded in a linear geometry to one Na and one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3B by Materials Project

(Tl)3B is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four boron molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four equivalent Tl1+ atoms. All Tl–Tl bond lengths are 3.23 Å. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2HgPb by Materials Project

HgTl2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgTl2Pb ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.06 Å. Tl is bonded in a linear geometry to one Hg and one Pb atom. The Tl–Pb bond length is 2.88 Å. Pb is bonded in a linear geometry to two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGdTl2 by Materials Project

GdLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.40 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.40 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTl2Pt by Materials Project

SrPtTl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 3-coordinate geometry to three equivalent Pt and ten equivalent Tl atoms. There are one shorter (3.22 Å) and two longer (3.25 Å) Sr–Pt bond lengths. There are a spread of Sr–Tl bond distances ranging from 3.51–3.69 Å. Pt is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Tl atoms. There are four shorter (2.93 Å) and two longer (2.99 Å) Pt–Tl bond lengths. Tl is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Pt atoms.

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Materials Data on LuMgTl2 by Materials Project

MgLuTl2 is Heusler 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 3.21 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Lu–Tl bond lengths are 3.21 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Lu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tl4GeSe4 by Materials Project

Tl4GeSe4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.13–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–4.01 Å. In the third Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent TlSe5 square pyramids, corners with three equivalent GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Tl–Se bond distances ranging from 3.18–3.44 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.23–3.77 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (3.08 Å) and two longer (3.34 Å) Tl–Se bond lengths. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three equivalent TlSe5 square pyramids and an edgeedge with one TlSe5 square pyramid. There are a spread of Ge–Se bond distances ranging from 2.39–2.42 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Tl1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeTl5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the second Se2- site, Se2- is bonded to five Tl1+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SeTl5Ge octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to six Tl1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyErTl2 by Materials Project

ErDyTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.29 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.29 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4BrCl3 by Materials Project

Tl4BrCl3 is Heusler-like structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both Tl–Br bond lengths are 3.45 Å. There are two shorter (3.37 Å) and four longer (3.41 Å) Tl–Cl bond lengths. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to four equivalent Br1- and four equivalent Cl1- atoms. All Tl–Br bond lengths are 3.41 Å. All Tl–Cl bond lengths are 3.42 Å. Br1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MgTl by Materials Project

Li2MgTl crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent Mg atoms. All Li–Mg bond lengths are 2.97 Å. In the second Li site, Li is bonded to four equivalent Tl atoms to form distorted corner-sharing LiTl4 tetrahedra. All Li–Tl bond lengths are 2.97 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Mg–Tl bond lengths are 2.97 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTl2Pd by Materials Project

SrPdTl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to three equivalent Pd and ten equivalent Tl atoms. There are one shorter (3.16 Å) and two longer (3.31 Å) Sr–Pd bond lengths. There are a spread of Sr–Tl bond distances ranging from 3.53–3.69 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.94 Å. Tl is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMgTl2 by Materials Project

MgErTl2 is Heusler 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 3.23 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Er–Tl bond lengths are 3.23 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YScTl2 by Materials Project

YScTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScTl2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Tl atoms. Both Y–Tl bond lengths are 2.99 Å. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.87 Å. Tl is bonded in a linear geometry to one Y and one Sc atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYbTl2 by Materials Project

LiYbTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 3.19 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Yb–Tl bond lengths are 3.19 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Yb atoms.

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