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At least 703 records · Page 39
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DOE OSTI2020

Materials Data on Ca3TlN by Materials Project

TlNCa3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded in a linear geometry to four equivalent Tl and two equivalent N atoms. All Ca–Tl bond lengths are 3.50 Å. Both Ca–N bond lengths are 2.48 Å. Tl is bonded to twelve equivalent Ca atoms to form TlCa12 cuboctahedra that share corners with twelve equivalent TlCa12 cuboctahedra, faces with six equivalent TlCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent TlCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3TlC by Materials Project

Sm3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Sm–Tl bond lengths are 3.58 Å. Both Sm–C bond lengths are 2.53 Å. Tl is bonded to twelve equivalent Sm atoms to form TlSm12 cuboctahedra that share corners with twelve equivalent TlSm12 cuboctahedra, faces with six equivalent TlSm12 cuboctahedra, and faces with eight equivalent CSm6 octahedra. C is bonded to six equivalent Sm atoms to form CSm6 octahedra that share corners with six equivalent CSm6 octahedra and faces with eight equivalent TlSm12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3TlC by Materials Project

Lu3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Lu–Tl bond lengths are 3.38 Å. Both Lu–C bond lengths are 2.39 Å. Tl is bonded to twelve equivalent Lu atoms to form TlLu12 cuboctahedra that share corners with twelve equivalent TlLu12 cuboctahedra, faces with six equivalent TlLu12 cuboctahedra, and faces with eight equivalent CLu6 octahedra. C is bonded to six equivalent Lu atoms to form CLu6 octahedra that share corners with six equivalent CLu6 octahedra and faces with eight equivalent TlLu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyTl by Materials Project

DyTl is Tetraauricupride structured and crystallizes in the cubic Pm-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. Tl is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg3 by Materials Project

Hg3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hg is bonded in a square co-planar geometry to four equivalent Tl atoms. All Hg–Tl bond lengths are 3.45 Å. Tl is bonded to twelve equivalent Hg atoms to form a mixture of corner and face-sharing TlHg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTl by Materials Project

LaTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.46 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTl by Materials Project

MgTl is Tetraauricupride structured and crystallizes in the cubic Pm-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 3.20 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlNi by Materials Project

NiTl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six equivalent Tl atoms. Both Ni–Ni bond lengths are 2.53 Å. All Ni–Tl bond lengths are 2.72 Å. Tl is bonded in a 6-coordinate geometry to six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTl by Materials Project

SmTl is Tetraauricupride structured and crystallizes in the cubic Pm-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. Tl is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YTl by Materials Project

YTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.30 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTl by Materials Project

YbTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Yb–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTl by Materials Project

PrTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.41 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlB(CN)4 by Materials Project

BTl(CN)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional and consists of four boron molecules and one Tl(CN)4 framework. In the Tl(CN)4 framework, Tl1+ is bonded in a 8-coordinate geometry to eight equivalent N3- atoms. There are four shorter (3.03 Å) and four longer (3.32 Å) Tl–N bond lengths. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Tl by Materials Project

Nd3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent Tl atoms to form distorted NdNd8Tl4 cuboctahedra that share corners with twelve equivalent NdNd8Tl4 cuboctahedra, edges with eight equivalent TlNd12 cuboctahedra, edges with sixteen equivalent NdNd8Tl4 cuboctahedra, faces with four equivalent TlNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Tl4 cuboctahedra. All Nd–Nd bond lengths are 3.54 Å. All Nd–Tl bond lengths are 3.54 Å. Tl is bonded to twelve equivalent Nd atoms to form TlNd12 cuboctahedra that share corners with twelve equivalent TlNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Tl4 cuboctahedra, faces with six equivalent TlNd12 cuboctahedra, and faces with twelve equivalent NdNd8Tl4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTl by Materials Project

HoTl is Tetraauricupride structured and crystallizes in the cubic Pm-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. Tl is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTl by Materials Project

NaTl is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two NaTl frameworks. Na is bonded to four equivalent Tl atoms to form distorted corner-sharing NaTl4 tetrahedra. All Na–Tl bond lengths are 3.32 Å. Tl is bonded to four equivalent Na atoms to form distorted corner-sharing TlNa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Tl2OF12 by Materials Project

Tl2Zr3OF12 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.10 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.23 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six F1- atoms to form distorted TlF6 octahedra that share corners with three equivalent TlF6 cuboctahedra and a faceface with one TlF12 cuboctahedra. There are three shorter (2.83 Å) and three longer (3.01 Å) Tl–F bond lengths. In the second Tl1+ site, Tl1+ is bonded to six equivalent F1- atoms to form distorted corner-sharing TlF6 cuboctahedra. The corner-sharing octahedral tilt angles are 71°. All Tl–F bond lengths are 2.84 Å. In the third Tl1+ site, Tl1+ is bonded to twelve F1- atoms to form face-sharing TlF12 cuboctahedra. There are six shorter (2.77 Å) and six longer (3.19 Å) Tl–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three equivalent Zr4+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and two Tl1+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one Tl1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3B3S10 by Materials Project

Tl3B3S10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.22–3.71 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–3.47 Å. In the third Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eleven S+1.20- atoms. There are a spread of Tl–S bond distances ranging from 3.18–4.04 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. All B–S bond lengths are 1.92 Å. In the second B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is two shorter (1.92 Å) and two longer (1.94 Å) B–S bond length. In the third B3+ site, B3+ is bonded to four S+1.20- atoms to form corner-sharing BS4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.92 Å) B–S bond length. There are ten inequivalent S+1.20- sites. In the first S+1.20- site, S+1.20- is bonded in a water-like geometry to four Tl1+ and two B3+ atoms. In the second S+1.20- site, S+1.20- is bonded in a distorted water-like geometry to two Tl1+ and two B3+ atoms. In the third S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the fourth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two Tl1+ and one B3+ atom. In the fifth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the sixth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom. In the seventh S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the eighth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one B3+ atom. In the ninth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to four Tl1+ and one B3+ atom. In the tenth S+1.20- site, S+1.20- is bonded in a distorted single-bond geometry to three Tl1+ and one B3+ atom.

36 MATERIALS SCIENCE↗