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DOE OSTI2020

Materials Data on NaTl2Sn by Materials Project

NaTl2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Na–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Sn atoms. All Tl–Sn bond lengths are 3.37 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.

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DOE OSTI2020

Materials Data on BaTl2Pb by Materials Project

BaTl2Pb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaTl2Pb ribbons oriented in the (0, 1, 0) direction. Ba is bonded in a linear geometry to two equivalent Tl atoms. Both Ba–Tl bond lengths are 4.16 Å. Tl is bonded in a linear geometry to one Ba and one Pb atom. The Tl–Pb bond length is 3.13 Å. Pb is bonded in a linear geometry to two equivalent Tl atoms.

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DOE OSTI2020

Materials Data on NaTl2Au by Materials Project

NaAuTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAuTl2 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 3.09 Å. Au is bonded in a linear geometry to two equivalent Tl atoms. Both Au–Tl bond lengths are 2.71 Å. Tl is bonded in a linear geometry to one Na and one Au atom.

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DOE OSTI2020

Materials Data on LaErTl2 by Materials Project

ErLaTl2 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 3.36 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.36 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent La atoms.

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DOE OSTI2020

Materials Data on Li3Tl2Cd by Materials Project

Li3CdTl2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Tl atoms. All Li–Cd bond lengths are 2.96 Å. All Li–Tl bond lengths are 2.98 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Li–Tl bond lengths are 2.97 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Tl is bonded in a body-centered cubic geometry to eight Li atoms.

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DOE OSTI2020

Materials Data on Tl2CdHg by Materials Project

HgCdTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgCdTl2 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 3.12 Å. Cd is bonded in a linear geometry to two equivalent Tl atoms. Both Cd–Tl bond lengths are 3.09 Å. Tl is bonded in a linear geometry to one Hg and one Cd atom.

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DOE OSTI2020

Materials Data on LiLaTl2 by Materials Project

LiLaTl2 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 3.29 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.29 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent La atoms.

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DOE OSTI2020

Materials Data on BaNaTl2 by Materials Project

NaBaTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaBaTl2 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 3.07 Å. Ba is bonded in a linear geometry to two equivalent Tl atoms. Both Ba–Tl bond lengths are 3.24 Å. Tl is bonded in a linear geometry to one Na and one Ba atom.

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DOE OSTI2020

Materials Data on LaNdTl2 by Materials Project

NdLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Nd–Tl bond lengths are 3.42 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.42 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent La atoms.

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DOE OSTI2020

Materials Data on DyHoTl2 by Materials Project

HoDyTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.28 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.28 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Dy atoms.

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DOE OSTI2020

Materials Data on Mg3Tl by Materials Project

Mg3Tl is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight equivalent Mg and four equivalent Tl atoms to form distorted MgMg8Tl4 cuboctahedra that share corners with four equivalent MgMg8Tl4 cuboctahedra, corners with eight equivalent TlMg12 cuboctahedra, edges with twenty-four MgMg8Tl4 cuboctahedra, faces with six equivalent TlMg12 cuboctahedra, and faces with twelve MgMg8Tl4 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. All Mg–Tl bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Tl atoms to form MgMg8Tl4 cuboctahedra that share corners with twelve equivalent MgMg8Tl4 cuboctahedra, edges with eight equivalent TlMg12 cuboctahedra, edges with sixteen MgMg8Tl4 cuboctahedra, faces with four equivalent TlMg12 cuboctahedra, and faces with fourteen MgMg8Tl4 cuboctahedra. All Mg–Mg bond lengths are 3.18 Å. All Mg–Tl bond lengths are 3.22 Å. Tl is bonded to twelve Mg atoms to form TlMg12 cuboctahedra that share corners with four equivalent TlMg12 cuboctahedra, corners with eight equivalent MgMg8Tl4 cuboctahedra, edges with eight equivalent TlMg12 cuboctahedra, edges with sixteen equivalent MgMg8Tl4 cuboctahedra, faces with four equivalent TlMg12 cuboctahedra, and faces with fourteen MgMg8Tl4 cuboctahedra.

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DOE OSTI2020

Materials Data on PrHoTl2 by Materials Project

HoPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.34 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pr atoms.

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DOE OSTI2020

Materials Data on PmErTl2 by Materials Project

ErPmTl2 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 3.32 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.32 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pm atoms.

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Materials Data on CeSmTl2 by Materials Project

SmCeTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.35 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ce–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Ce atoms.

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DOE OSTI2020

Materials Data on Tl2CdBi by Materials Project

CdTl2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CdTl2Bi ribbons oriented in the (1, 0, 0) direction. Cd is bonded in a linear geometry to two equivalent Tl atoms. Both Cd–Tl bond lengths are 2.97 Å. Tl is bonded in a linear geometry to one Cd and one Bi atom. The Tl–Bi bond length is 2.81 Å. Bi is bonded in a linear geometry to two equivalent Tl atoms.

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DOE OSTI2020

Materials Data on SrEuTl2 by Materials Project

SrEuTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sr–Tl bond lengths are 3.53 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Eu–Tl bond lengths are 3.53 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Eu atoms.

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DOE OSTI2020

Materials Data on CsTlCl3 by Materials Project

CsTlCl3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with eight equivalent TlCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.89–4.00 Å. Tl is bonded to six Cl atoms to form TlCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Tl–Cl bond lengths are 2.79 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the second Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third Cl site, Cl is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted edge, face, and corner-sharing ClCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°.

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DOE OSTI2020

Materials Data on DyLuTl2 by Materials Project

LuDyTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Lu–Tl bond lengths are 3.26 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.26 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.

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