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At least 721 records · Page 40
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DOE OSTI2020

Materials Data on Tl2MoO4 by Materials Project

Tl2MoO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.54–2.97 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.71–3.44 Å. In the third Tl1+ site, Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.79–3.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and three Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and three Tl1+ atoms.

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DOE OSTI2020

Materials Data on Tl2WO4 by Materials Project

Tl2WO4 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 25°. All W–O bond lengths are 1.82 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.42 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tl–O bond lengths are 2.98 Å. In the third Tl1+ site, Tl1+ is bonded to six equivalent O2- atoms to form distorted TlO6 octahedra that share corners with six equivalent WO4 tetrahedra. All Tl–O bond lengths are 2.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and two Tl1+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Tl1+ atom.

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DOE OSTI2020

Materials Data on Tb3TlC by Materials Project

Tb3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Tb3Tl framework. In the Tb3Tl framework, Tb is bonded in a linear geometry to two equivalent Tl atoms. Both Tb–Tl bond lengths are 2.82 Å. Tl is bonded to six equivalent Tb atoms to form corner-sharing TlTb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on GdTl by Materials Project

GdTl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. 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 eight equivalent Gd atoms.

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DOE OSTI2020

Materials Data on TlTe by Materials Project

TlTe crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.79 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.49–3.72 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight equivalent Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.16 Å. In the second Te1- site, Te1- is bonded to four equivalent Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are two shorter (3.02 Å) and two longer (3.16 Å) Te–Te bond lengths. In the third Te1- site, Te1- is bonded in a 9-coordinate geometry to eight equivalent Tl1+ and one Te1- atom.

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DOE OSTI2020

Materials Data on Ho3TlC by Materials Project

Ho3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Ho3Tl framework. In the Ho3Tl framework, Ho is bonded in a linear geometry to two equivalent Tl atoms. Both Ho–Tl bond lengths are 2.79 Å. Tl is bonded to six equivalent Ho atoms to form corner-sharing TlHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Er3TlC by Materials Project

Er3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Er3Tl framework. In the Er3Tl framework, Er is bonded in a linear geometry to two equivalent Tl atoms. Both Er–Tl bond lengths are 2.78 Å. Tl is bonded to six equivalent Er atoms to form corner-sharing TlEr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3TlC by Materials Project

Ce3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Ce3Tl framework. In the Ce3Tl framework, Ce is bonded in a linear geometry to two equivalent Tl atoms. Both Ce–Tl bond lengths are 2.93 Å. Tl is bonded to six equivalent Ce atoms to form corner-sharing TlCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Ce3Tl by Materials Project

Ce3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded to eight equivalent Ce and four equivalent Tl atoms to form distorted CeCe8Tl4 cuboctahedra that share corners with twelve equivalent CeCe8Tl4 cuboctahedra, edges with eight equivalent TlCe12 cuboctahedra, edges with sixteen equivalent CeCe8Tl4 cuboctahedra, faces with four equivalent TlCe12 cuboctahedra, and faces with fourteen equivalent CeCe8Tl4 cuboctahedra. All Ce–Ce bond lengths are 3.42 Å. All Ce–Tl bond lengths are 3.42 Å. Tl is bonded to twelve equivalent Ce atoms to form TlCe12 cuboctahedra that share corners with twelve equivalent TlCe12 cuboctahedra, edges with twenty-four equivalent CeCe8Tl4 cuboctahedra, faces with six equivalent TlCe12 cuboctahedra, and faces with twelve equivalent CeCe8Tl4 cuboctahedra.

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DOE OSTI2020

Materials Data on ErTl by Materials Project

ErTl is Tetraauricupride structured and crystallizes in the cubic Pm-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 3.27 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

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Materials Data on Nd3TlC by Materials Project

Nd3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Nd3Tl framework. In the Nd3Tl framework, Nd is bonded in a linear geometry to two equivalent Tl atoms. Both Nd–Tl bond lengths are 2.91 Å. Tl is bonded to six equivalent Nd atoms to form corner-sharing TlNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3TlC by Materials Project

Yb3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Yb3Tl framework. In the Yb3Tl framework, Yb is bonded in a linear geometry to two equivalent Tl atoms. Both Yb–Tl bond lengths are 2.98 Å. Tl is bonded to six equivalent Yb atoms to form corner-sharing TlYb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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DOE OSTI2020

Materials Data on Nd3TlN by Materials Project

(Nd3Tl)2N2 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one ammonia molecule and one Nd3Tl framework. In the Nd3Tl framework, Nd is bonded in a linear geometry to two equivalent Tl atoms. Both Nd–Tl bond lengths are 2.92 Å. Tl is bonded to six equivalent Nd atoms to form corner-sharing TlNd6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3TlC by Materials Project

Dy3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Dy3Tl framework. In the Dy3Tl framework, Dy is bonded in a linear geometry to two equivalent Tl atoms. Both Dy–Tl bond lengths are 2.81 Å. Tl is bonded to six equivalent Dy atoms to form corner-sharing TlDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3TlC by Materials Project

Tm3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Tm3Tl framework. In the Tm3Tl framework, Tm is bonded in a linear geometry to two equivalent Tl atoms. Both Tm–Tl bond lengths are 2.77 Å. Tl is bonded to six equivalent Tm atoms to form corner-sharing TlTm6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlInTe2 by Materials Project

TlInTe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.67 Å. All Tl–Te bond lengths are 3.68 Å. In3+ is bonded to four equivalent Te2- atoms to form edge-sharing InTe4 tetrahedra. All In–Te bond lengths are 2.87 Å. Te2- is bonded in a 6-coordinate geometry to four equivalent Tl1+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3PbI5 by Materials Project

Tl3PbI5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.46–3.86 Å. In the second Tl1+ site, Tl1+ is bonded to seven I1- atoms to form distorted TlI7 pentagonal bipyramids that share corners with four equivalent PbI7 pentagonal bipyramids, an edgeedge with one PbI7 pentagonal bipyramid, edges with two equivalent TlI7 pentagonal bipyramids, and a faceface with one PbI7 pentagonal bipyramid. There are a spread of Tl–I bond distances ranging from 3.54–3.79 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.53–4.16 Å. Pb2+ is bonded to seven I1- atoms to form PbI7 pentagonal bipyramids that share corners with four equivalent TlI7 pentagonal bipyramids, an edgeedge with one TlI7 pentagonal bipyramid, edges with two equivalent PbI7 pentagonal bipyramids, and a faceface with one TlI7 pentagonal bipyramid. There are a spread of Pb–I bond distances ranging from 3.18–3.58 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom. In the second I1- site, I1- is bonded to five Tl1+ and one Pb2+ atom to form distorted ITl5Pb pentagonal pyramids that share corners with three equivalent ITl4Pb2 octahedra, corners with four equivalent ITl5Pb pentagonal pyramids, an edgeedge with one ITl4Pb2 octahedra, and a faceface with one ITl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. In the third I1- site, I1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted ITl4Pb2 octahedra that share corners with four equivalent ITl4Pb2 octahedra, corners with three equivalent ITl5Pb pentagonal pyramids, an edgeedge with one ITl5Pb pentagonal pyramid, and a faceface with one ITl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 40–46°. In the fifth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTl by Materials Project

TlSr is Tetraauricupride structured and crystallizes in the cubic Pm-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 3.57 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.

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