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At least 487 records · Page 27
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DOE OSTI2020

Materials Data on SmTlCd by Materials Project

SmCdTl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Cd and six equivalent Tl atoms to form a mixture of face and edge-sharing SmTl6Cd6 cuboctahedra. All Sm–Cd bond lengths are 3.43 Å. All Sm–Tl bond lengths are 3.43 Å. Cd is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Tl atoms. All Cd–Tl bond lengths are 2.90 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTlZn by Materials Project

SmZnTl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to six equivalent Zn and six equivalent Tl atoms to form a mixture of edge and face-sharing SmTl6Zn6 cuboctahedra. All Sm–Zn bond lengths are 3.33 Å. All Sm–Tl bond lengths are 3.33 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Tl atoms. All Zn–Tl bond lengths are 2.74 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd5Se by Materials Project

Pd5TlSe crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent Tl, and two equivalent Se atoms. Both Pd–Pd bond lengths are 2.91 Å. Both Pd–Tl bond lengths are 2.91 Å. Both Pd–Se bond lengths are 2.57 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Tl atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with four equivalent PdTl4Pd8 cuboctahedra, faces with four equivalent PdTl4Pd8 cuboctahedra, and faces with four equivalent TlPd12 cuboctahedra. All Pd–Tl bond lengths are 2.90 Å. Tl is bonded to twelve Pd atoms to form TlPd12 cuboctahedra that share corners with four equivalent TlPd12 cuboctahedra, faces with four equivalent PdTl4Pd8 cuboctahedra, and faces with four equivalent TlPd12 cuboctahedra. Se is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPPd5 by Materials Project

Pd5TlP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to eight equivalent Pd and four equivalent Tl atoms. All Pd–Pd bond lengths are 2.94 Å. All Pd–Tl bond lengths are 2.83 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to seven Pd, two equivalent Tl, and two equivalent P atoms. There are one shorter (2.80 Å) and four longer (2.83 Å) Pd–Pd bond lengths. Both Pd–Tl bond lengths are 2.94 Å. Both Pd–P bond lengths are 2.44 Å. Tl is bonded to twelve Pd atoms to form a mixture of face and corner-sharing TlPd12 cuboctahedra. P is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TlAg by Materials Project

Li2AgTl 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 to four equivalent Tl atoms to form distorted corner-sharing LiTl4 tetrahedra. All Li–Tl bond lengths are 2.91 Å. In the second Li site, Li is bonded to four equivalent Ag atoms to form distorted corner-sharing LiAg4 tetrahedra. All Li–Ag bond lengths are 2.91 Å. Ag is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Ag–Tl bond lengths are 2.91 Å. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGdTl2 by Materials Project

NaGdTl2 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 3.34 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmSmTl2 by Materials Project

SmPmTl2 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. Pm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pm–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlIn3 by Materials Project

TlIn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded to twelve In atoms to form TlIn12 cuboctahedra that share corners with six equivalent TlIn12 cuboctahedra, corners with twelve InTl4In8 cuboctahedra, edges with eighteen InTl4In8 cuboctahedra, faces with eight equivalent TlIn12 cuboctahedra, and faces with twelve InTl4In8 cuboctahedra. There are six shorter (3.41 Å) and six longer (3.52 Å) Tl–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra. There are two shorter (3.35 Å) and six longer (3.48 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra. Both In–In bond lengths are 3.48 Å. In the third In site, In is bonded to four equivalent Tl and eight In atoms to form distorted InTl4In8 cuboctahedra that share corners with four equivalent TlIn12 cuboctahedra, corners with fourteen InTl4In8 cuboctahedra, edges with six equivalent TlIn12 cuboctahedra, edges with twelve InTl4In8 cuboctahedra, faces with four equivalent TlIn12 cuboctahedra, and faces with sixteen InTl4In8 cuboctahedra.

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Materials Data on Tl2InBi by Materials Project

Tl2InBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Tl2InBi ribbons oriented in the (1, 0, 0) direction. Tl is bonded in a linear geometry to one In and one Bi atom. The Tl–In bond length is 2.87 Å. The Tl–Bi bond length is 2.78 Å. In is bonded in a linear geometry to two equivalent Tl atoms. Bi is bonded in a linear geometry to two equivalent Tl atoms.

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DOE OSTI2020

Materials Data on NaYTl2 by Materials Project

NaYTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaYTl2 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 3.14 Å. Y is bonded in a linear geometry to two equivalent Tl atoms. Both Y–Tl bond lengths are 3.11 Å. Tl is bonded in a linear geometry to one Na and one Y atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAcTl2 by Materials Project

CaAcTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ca–Tl bond lengths are 3.51 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ac–Tl bond lengths are 3.51 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ac atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TlCd by Materials Project

Li2CdTl 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 to four equivalent Tl atoms to form distorted corner-sharing LiTl4 tetrahedra. All Li–Tl bond lengths are 2.99 Å. In the second Li site, Li is bonded to four equivalent Cd atoms to form distorted corner-sharing LiCd4 tetrahedra. All Li–Cd bond lengths are 2.99 Å. Cd is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Cd–Tl bond lengths are 2.99 Å. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGdTl2 by Materials Project

LiGdTl2 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. Gd is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Gd–Tl bond lengths are 3.19 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfScTl2 by Materials Project

ScHfTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScHfTl2 ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.88 Å. Hf is bonded in a linear geometry to two equivalent Tl atoms. Both Hf–Tl bond lengths are 2.83 Å. Tl is bonded in a linear geometry to one Sc and one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaHoTl2 by Materials Project

HoLaTl2 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 3.37 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Tl by Materials Project

La3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Tl atoms to form distorted LaLa8Tl4 cuboctahedra that share corners with twelve equivalent LaLa8Tl4 cuboctahedra, edges with eight equivalent LaLa8Tl4 cuboctahedra, edges with eight equivalent TlLa12 cuboctahedra, faces with four equivalent TlLa12 cuboctahedra, and faces with ten equivalent LaLa8Tl4 cuboctahedra. There are four shorter (3.52 Å) and four longer (3.63 Å) La–La bond lengths. All La–Tl bond lengths are 3.63 Å. In the second La site, La is bonded in a distorted square co-planar geometry to eight equivalent La and four equivalent Tl atoms. All La–Tl bond lengths are 3.52 Å. Tl is bonded to twelve La atoms to form TlLa12 cuboctahedra that share corners with four equivalent TlLa12 cuboctahedra, edges with eight equivalent TlLa12 cuboctahedra, edges with sixteen equivalent LaLa8Tl4 cuboctahedra, faces with four equivalent TlLa12 cuboctahedra, and faces with eight equivalent LaLa8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlBr3 by Materials Project

CsTlBr3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve Br atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent TlBr6 octahedra. There are a spread of Cs–Br bond distances ranging from 4.09–4.21 Å. Tl is bonded to six Br atoms to form TlBr6 octahedra that share corners with six equivalent TlBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.93 Å) and three longer (2.94 Å) Tl–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third Br site, Br is bonded to four equivalent Cs and two equivalent Tl atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaScTl2 by Materials Project

LaScTl2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LaScTl2 ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to two equivalent Tl atoms. Both La–Tl bond lengths are 3.06 Å. Sc is bonded in a linear geometry to two equivalent Tl atoms. Both Sc–Tl bond lengths are 2.89 Å. Tl is bonded in a linear geometry to one La and one Sc atom.

36 MATERIALS SCIENCE↗