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At least 577 records · Page 32
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DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrTl2 by Materials Project

BaSrTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaSrTl2 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 3.15 Å. Sr is bonded in a linear geometry to two equivalent Tl atoms. Both Sr–Tl bond lengths are 3.08 Å. Tl is bonded in a linear geometry to one Ba and one Sr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaTl2 by Materials Project

LiCaTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCaTl2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.71 Å. Ca is bonded in a linear geometry to two equivalent Tl atoms. Both Ca–Tl bond lengths are 3.23 Å. Tl is bonded in a linear geometry to one Li and one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrTl2 by Materials Project

BaSrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ba–Tl bond lengths are 3.66 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sr–Tl bond lengths are 3.66 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPmTl2 by Materials Project

PmLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–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 Pm and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLaTl2 by Materials Project

LiLaTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiLaTl2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.78 Å. La is bonded in a linear geometry to two equivalent Tl atoms. Both La–Tl bond lengths are 3.16 Å. Tl is bonded in a linear geometry to one Li and one La atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgScTl2 by Materials Project

MgScTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgScTl2 ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Tl atoms. Both Mg–Tl bond lengths are 2.93 Å. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.93 Å. Tl is bonded in a linear geometry to one Mg and one Sc atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaScTl2 by Materials Project

NaScTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaScTl2 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 3.08 Å. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.96 Å. Tl is bonded in a linear geometry to one Na and one Sc atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmPrTl2 by Materials Project

PmPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.39 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.39 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl2In by Materials Project

NaTl2In 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 3.31 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent In atoms. All Tl–In bond lengths are 3.31 Å. In is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗