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At least 523 records · Page 29
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DOE OSTI2020

Materials Data on K3TlAu5 by Materials Project

K3Au5Tl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to ten Au and one Tl atom. There are a spread of K–Au bond distances ranging from 3.41–3.82 Å. The K–Tl bond length is 3.78 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Au atoms. There are two shorter (3.61 Å) and four longer (3.65 Å) K–Au bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent K and six Au atoms to form a mixture of edge and face-sharing AuK6Au6 cuboctahedra. There are four shorter (2.86 Å) and two longer (2.92 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a distorted q6 geometry to four equivalent K and six Au atoms. There are two shorter (2.84 Å) and two longer (2.89 Å) Au–Au bond lengths. In the third Au site, Au is bonded in a 1-coordinate geometry to six K, three Au, and one Tl atom. The Au–Tl bond length is 2.79 Å. Tl is bonded in a distorted water-like geometry to two equivalent K and two equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaTl2 by Materials Project

NaCaTl2 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. Ca is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ca–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2AcTl by Materials Project

Li2AcTl 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 four equivalent Ac and four equivalent Tl atoms. All Li–Ac bond lengths are 3.19 Å. All Li–Tl bond lengths are 3.19 Å. Ac is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Tl atoms. All Ac–Tl bond lengths are 3.68 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Ac atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl2Pb by Materials Project

NaTl2Pb 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 3.41 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Pb atoms. All Tl–Pb bond lengths are 3.41 Å. Pb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl2Pd by Materials Project

NaPdTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to six equivalent Pd and eight equivalent Tl atoms. All Na–Pd bond lengths are 3.56 Å. All Na–Tl bond lengths are 3.08 Å. Pd is bonded in a distorted body-centered cubic geometry to six equivalent Na and eight equivalent Tl atoms. All Pd–Tl bond lengths are 3.08 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Na and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmErTl2 by Materials Project

ErSmTl2 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 3.30 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmLuTl2 by Materials Project

LuSmTl2 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 3.29 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.29 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmYTl2 by Materials Project

SmYTl2 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 3.32 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.32 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAcTl2 by Materials Project

SrAcTl2 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 3.58 Å. Ac is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ac–Tl bond lengths are 3.58 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Ac atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YLuTl2 by Materials Project

LuYTl2 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 3.27 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.27 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyYTl2 by Materials Project

DyYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.29 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.29 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmLuTl2 by Materials Project

LuTmTl2 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 3.25 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tm–Tl bond lengths are 3.25 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTlHg2 by Materials Project

SrHg2Tl 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 Hg and six equivalent Tl atoms. All Sr–Hg bond lengths are 3.36 Å. All Sr–Tl bond lengths are 3.88 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Tl atoms. All Hg–Tl bond lengths are 3.36 Å. Tl is bonded in a distorted body-centered cubic geometry to six equivalent Sr and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YErTl2 by Materials Project

ErYTl2 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 3.28 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.28 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTmTl2 by Materials Project

TmHoTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tm–Tl bond lengths are 3.26 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ho–Tl bond lengths are 3.26 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTl2Cd by Materials Project

CaCdTl2 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 six equivalent Cd and eight equivalent Tl atoms. All Ca–Cd bond lengths are 3.81 Å. All Ca–Tl bond lengths are 3.30 Å. Cd is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent Tl atoms. All Cd–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTlF3 by Materials Project

CsTlF3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs is bonded to twelve F atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with eight equivalent TlF6 octahedra. There are a spread of Cs–F bond distances ranging from 3.34–3.45 Å. Tl is bonded to six F atoms to form TlF6 octahedra that share corners with six equivalent TlF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Tl–F bond lengths are 2.40 Å. There are three inequivalent F sites. In the first F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the second F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms. In the third F site, F is bonded in a distorted linear geometry to four equivalent Cs and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTlCd by Materials Project

PrCdTl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to six equivalent Cd and six equivalent Tl atoms to form a mixture of edge and face-sharing PrTl6Cd6 cuboctahedra. All Pr–Cd bond lengths are 3.49 Å. All Pr–Tl bond lengths are 3.49 Å. Cd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Tl atoms. All Cd–Tl bond lengths are 2.92 Å. Tl is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms.

36 MATERIALS SCIENCE↗