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DOE OSTI2020

Materials Data on Er2MgTl by Materials Project

MgEr2Tl 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 Er atoms. All Mg–Er bond lengths are 3.25 Å. Er is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Tl atoms. All Er–Tl bond lengths are 3.25 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Er atoms.

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Materials Data on Y3TlC by Materials Project

Y3TlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Y–Tl bond lengths are 3.49 Å. Both Y–C bond lengths are 2.47 Å. Tl is bonded to twelve equivalent Y atoms to form TlY12 cuboctahedra that share corners with twelve equivalent TlY12 cuboctahedra, faces with six equivalent TlY12 cuboctahedra, and faces with eight equivalent CY6 octahedra. C is bonded to six equivalent Y atoms to form CY6 octahedra that share corners with six equivalent CY6 octahedra and faces with eight equivalent TlY12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on AcTlHg2 by Materials Project

AcHg2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ac–Hg bond lengths are 3.36 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Ac 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 eight equivalent Hg atoms.

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Materials Data on Np3Tl by Materials Project

Np3Tl is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np is bonded to eight equivalent Np and four equivalent Tl atoms to form NpNp8Tl4 cuboctahedra that share corners with twelve equivalent NpNp8Tl4 cuboctahedra, edges with eight equivalent TlNp12 cuboctahedra, edges with sixteen equivalent NpNp8Tl4 cuboctahedra, faces with four equivalent TlNp12 cuboctahedra, and faces with fourteen equivalent NpNp8Tl4 cuboctahedra. All Np–Np bond lengths are 3.29 Å. All Np–Tl bond lengths are 3.29 Å. Tl is bonded to twelve equivalent Np atoms to form TlNp12 cuboctahedra that share corners with twelve equivalent TlNp12 cuboctahedra, edges with twenty-four equivalent NpNp8Tl4 cuboctahedra, faces with six equivalent TlNp12 cuboctahedra, and faces with twelve equivalent NpNp8Tl4 cuboctahedra.

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Materials Data on Tl2CdGeTe4 by Materials Project

CdTl2GeTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form distorted CdTe4 tetrahedra that share edges with two equivalent GeTe4 tetrahedra. All Cd–Te bond lengths are 2.90 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.59 Å. There are four shorter (3.57 Å) and four longer (3.75 Å) Tl–Te bond lengths. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share edges with two equivalent CdTe4 tetrahedra. All Ge–Te bond lengths are 2.65 Å. Te2- is bonded in a 6-coordinate geometry to one Cd2+, four equivalent Tl1+, and one Ge4+ atom.

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Materials Data on Tl3Bi2I9 by Materials Project

Tl3Bi2I9 crystallizes in the monoclinic P2_1/c 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 3.57–4.14 Å. In the second 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. 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 3.52–4.10 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Bi–I bond distances ranging from 2.99–3.29 Å. In the second Bi3+ site, Bi3+ is bonded to six I1- atoms to form corner-sharing BiI6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Bi–I bond distances ranging from 2.98–3.30 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the seventh I1- site, I1- is bonded in a distorted trigonal pyramidal geometry to two Tl1+ and two Bi3+ atoms. In the eighth I1- site, I1- is bonded in a 5-coordinate geometry to three Tl1+ and two equivalent Bi3+ atoms. In the ninth I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom.

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Materials Data on Tl2HgGeTe4 by Materials Project

HgTl2GeTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form distorted HgTe4 tetrahedra that share edges with two equivalent GeTe4 tetrahedra. All Hg–Te bond lengths are 2.91 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.60 Å. There are four shorter (3.56 Å) and four longer (3.75 Å) Tl–Te bond lengths. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share edges with two equivalent HgTe4 tetrahedra. All Ge–Te bond lengths are 2.66 Å. Te2- is bonded in a 6-coordinate geometry to one Hg2+, four equivalent Tl1+, and one Ge4+ atom.

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Materials Data on Nb3Tl by Materials Project

Nb3Tl crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to ten equivalent Nb and four equivalent Tl atoms. There are two shorter (2.68 Å) and eight longer (3.28 Å) Nb–Nb bond lengths. All Nb–Tl bond lengths are 3.00 Å. Tl is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing TlNb12 cuboctahedra.

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Materials Data on MnTl2SnTe4 by Materials Project

MnTl2SnTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share edges with two equivalent SnTe4 tetrahedra. All Mn–Te bond lengths are 2.78 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.55 Å. There are four shorter (3.65 Å) and four longer (3.67 Å) Tl–Te bond lengths. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share edges with two equivalent MnTe4 tetrahedra. All Sn–Te bond lengths are 2.81 Å. Te2- is bonded in a 6-coordinate geometry to one Mn2+, four equivalent Tl1+, and one Sn4+ atom.

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Materials Data on Tl7(Ag18Te11)2 by Materials Project

Tl7(Ag18Te11)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to four Ag1+, one Tl1+, and four Te+1.95- atoms. There are two shorter (2.96 Å) and two longer (3.01 Å) Ag–Ag bond lengths. The Ag–Tl bond length is 3.55 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.17 Å. In the second Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te+1.95- atoms. The Ag–Ag bond length is 3.03 Å. There are two shorter (2.90 Å) and two longer (3.06 Å) Ag–Te bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to four equivalent Ag1+ and eight Te+1.95- atoms. There are four shorter (3.62 Å) and four longer (3.76 Å) Tl–Te bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Te+1.95- atoms. All Tl–Te bond lengths are 3.58 Å. There are three inequivalent Te+1.95- sites. In the first Te+1.95- site, Te+1.95- is bonded in a 10-coordinate geometry to six Ag1+ and four Tl1+ atoms. In the second Te+1.95- site, Te+1.95- is bonded in a 8-coordinate geometry to six Ag1+ and two equivalent Tl1+ atoms. In the third Te+1.95- site, Te+1.95- is bonded in a cuboctahedral geometry to twelve equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ti6Tl5AgSe27 by Materials Project

Ti6AgTl5Se27 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ti–Se bond distances ranging from 2.54–2.73 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.11- atoms to form distorted TiSe7 pentagonal bipyramids that share a cornercorner with one AgSe6 octahedra, an edgeedge with one TiSe7 pentagonal bipyramid, and a faceface with one TiSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ti–Se bond distances ranging from 2.54–2.78 Å. Ag1+ is bonded to six Se+1.11- atoms to form AgSe6 octahedra that share corners with six TiSe7 pentagonal bipyramids. There are three shorter (2.87 Å) and three longer (2.90 Å) Ag–Se bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine Se+1.11- atoms. There are a spread of Tl–Se bond distances ranging from 3.33–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to six Se+1.11- atoms. There are a spread of Tl–Se bond distances ranging from 3.22–3.73 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve Se+1.11- atoms. There are a spread of Tl–Se bond distances ranging from 3.48–4.02 Å. There are nine inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+, one Tl1+, and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 6-coordinate geometry to two Ti4+ and four Tl1+ atoms. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ti4+ and one Tl1+ atom. In the fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Ti4+, one Ag1+, one Tl1+, and one Se+1.11- atom. The Se–Se bond length is 2.43 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Tl1+ atom. In the sixth Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ti4+ and two Tl1+ atoms. In the seventh Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+ and one Tl1+ atom. In the eighth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to one Ti4+, one Ag1+, one Tl1+, and one Se+1.11- atom. In the ninth Se+1.11- site, Se+1.11- is bonded in a 2-coordinate geometry to two Ti4+, one Tl1+, and one Se+1.11- atom.

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Materials Data on Tl2SnHgTe4 by Materials Project

HgTl2SnTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Te2- atoms to form HgTe4 tetrahedra that share edges with two equivalent SnTe4 tetrahedra. All Hg–Te bond lengths are 2.93 Å. 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. There are four shorter (3.63 Å) and four longer (3.72 Å) Tl–Te bond lengths. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share edges with two equivalent HgTe4 tetrahedra. All Sn–Te bond lengths are 2.82 Å. Te2- is bonded in a 6-coordinate geometry to one Hg2+, four equivalent Tl1+, and one Sn4+ atom.

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Materials Data on Tl2CdSnTe4 by Materials Project

CdTl2SnTe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Te2- atoms to form CdTe4 tetrahedra that share edges with two equivalent SnTe4 tetrahedra. All Cd–Te bond lengths are 2.91 Å. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Te2- atoms. Both Tl–Tl bond lengths are 3.65 Å. There are four shorter (3.63 Å) and four longer (3.71 Å) Tl–Te bond lengths. Sn4+ is bonded to four equivalent Te2- atoms to form SnTe4 tetrahedra that share edges with two equivalent CdTe4 tetrahedra. All Sn–Te bond lengths are 2.82 Å. Te2- is bonded in a 6-coordinate geometry to one Cd2+, four equivalent Tl1+, and one Sn4+ atom.

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Materials Data on Tl2CN2 by Materials Project

Tl2CN2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Tl2CN2 sheet oriented in the (0, 1, -1) direction. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.60–2.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.58–2.66 Å. In the third Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Tl–N bond distances ranging from 2.59–2.69 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Tl1+ and one C4+ atom. In the second N3- site, N3- is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra. In the third N3- site, N3- is bonded to three Tl1+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NTl3C tetrahedra.

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Materials Data on Tl3PbBr5 by Materials Project

Tl3PbBr5 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to seven Br1- atoms to form distorted TlBr7 pentagonal bipyramids that share a cornercorner with one PbBr7 pentagonal bipyramid, edges with two equivalent PbBr7 pentagonal bipyramids, a faceface with one PbBr7 pentagonal bipyramid, and faces with two equivalent TlBr7 pentagonal bipyramids. There are a spread of Tl–Br bond distances ranging from 3.17–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.25–3.87 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.30–4.08 Å. Pb2+ is bonded to seven Br1- atoms to form distorted PbBr7 pentagonal bipyramids that share a cornercorner with one TlBr7 pentagonal bipyramid, edges with two equivalent TlBr7 pentagonal bipyramids, a faceface with one TlBr7 pentagonal bipyramid, and faces with two equivalent PbBr7 pentagonal bipyramids. There are a spread of Pb–Br bond distances ranging from 2.91–3.49 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to four Tl1+ and two equivalent Pb2+ atoms. In the third Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with three equivalent BrTl4Pb2 octahedra, corners with four equivalent BrTl5 trigonal bipyramids, edges with two equivalent BrTl5Pb pentagonal pyramids, edges with two equivalent BrTl5 trigonal bipyramids, and faces with two equivalent BrTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 29–55°. In the fourth Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form BrTl4Pb2 octahedra that share corners with four equivalent BrTl4Pb2 octahedra, corners with three equivalent BrTl5Pb pentagonal pyramids, corners with two equivalent BrTl5 trigonal bipyramids, an edgeedge with one BrTl5 trigonal bipyramid, faces with two equivalent BrTl5Pb pentagonal pyramids, and a faceface with one BrTl5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–43°. In the fifth Br1- site, Br1- is bonded to five Tl1+ atoms to form distorted BrTl5 trigonal bipyramids that share corners with two equivalent BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl4Pb2 octahedra, edges with two equivalent BrTl5Pb pentagonal pyramids, edges with two equivalent BrTl5 trigonal bipyramids, and a faceface with one BrTl4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 38–43°.

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Materials Data on Tl2Pd by Materials Project

PdTl2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pd is bonded in a 10-coordinate geometry to eight equivalent Tl atoms. All Pd–Tl bond lengths are 2.96 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tl3BiI6 by Materials Project

Tl3BiI6 crystallizes in the monoclinic P2_1/c 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 3.49–4.24 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Tl–I bond distances ranging from 3.54–4.19 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.35–4.28 Å. Bi3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Bi–I bond distances ranging from 3.04–3.20 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to six Tl1+ and one Bi3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Tl1+ and one Bi3+ atom. In the third I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three Tl1+ and one Bi3+ atom. In the fourth I1- site, I1- is bonded in a 6-coordinate geometry to five Tl1+ and one Bi3+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Tl1+ and one Bi3+ atom. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to four Tl1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on NdTl by Materials Project

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

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