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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°.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
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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DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmTl by Materials Project

SmTl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlCl2 by Materials Project

TlTlCl4 is Iron carbide-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of four thallium molecules and four TlCl4 clusters. In each TlCl4 cluster, Tl is bonded in a tetrahedral geometry to four equivalent Cl atoms. All Tl–Cl bond lengths are 2.49 Å. Cl is bonded in a single-bond geometry to one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3PbBr5 by Materials Project

Tl3PbBr5 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 Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.25–3.76 Å. In the second Tl1+ site, Tl1+ is bonded to seven Br1- atoms to form distorted TlBr7 pentagonal bipyramids that share corners with four equivalent PbBr7 pentagonal bipyramids, an edgeedge with one PbBr7 pentagonal bipyramid, edges with two equivalent TlBr7 pentagonal bipyramids, and a faceface with one PbBr7 pentagonal bipyramid. There are a spread of Tl–Br bond distances ranging from 3.35–3.66 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.34–3.86 Å. Pb2+ is bonded to seven Br1- atoms to form PbBr7 pentagonal bipyramids that share corners with four equivalent TlBr7 pentagonal bipyramids, an edgeedge with one TlBr7 pentagonal bipyramid, edges with two equivalent PbBr7 pentagonal bipyramids, and a faceface with one TlBr7 pentagonal bipyramid. There are a spread of Pb–Br bond distances ranging from 2.96–3.38 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to five Tl1+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with five BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, edges with three BrTl4Pb2 octahedra, edges with three equivalent BrTl5Pb pentagonal pyramids, faces with two BrTl4Pb2 octahedra, and a faceface with one BrTl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–73°. In the third Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl4Pb2 octahedra that share corners with seven BrTl4Pb2 octahedra, corners with six BrTl5Pb pentagonal pyramids, edges with three BrTl5Pb pentagonal pyramids, faces with two equivalent BrTl4Pb2 octahedra, and faces with two BrTl5Pb pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–45°. In the fourth Br1- site, Br1- is bonded to four Tl1+ and two equivalent Pb2+ atoms to form distorted BrTl4Pb2 octahedra that share corners with seven BrTl4Pb2 octahedra, corners with six BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl5Pb pentagonal pyramid, faces with two equivalent BrTl4Pb2 octahedra, and faces with three BrTl5Pb pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–44°. In the fifth Br1- site, Br1- is bonded to five Tl1+ and one Pb2+ atom to form distorted BrTl5Pb pentagonal pyramids that share corners with seven BrTl4Pb2 octahedra, corners with four equivalent BrTl5Pb pentagonal pyramids, an edgeedge with one BrTl4Pb2 octahedra, edges with three equivalent BrTl5Pb pentagonal pyramids, faces with three BrTl4Pb2 octahedra, and a faceface with one BrTl5Pb pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTl by Materials Project

CaTl is Tetraauricupride structured and crystallizes in the cubic Pm-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 3.38 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5(Cu7Se5)2 by Materials Project

Tl5Cu14Se10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Cu+1.07+ sites. In the first Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Se bond lengths. In the second Cu+1.07+ site, Cu+1.07+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.47 Å) and one longer (2.51 Å) Cu–Se bond lengths. In the third Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.38 Å) and two longer (2.51 Å) Cu–Se bond lengths. In the fourth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of distorted corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.40–2.69 Å. In the fifth Cu+1.07+ site, Cu+1.07+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.40–2.76 Å. In the sixth Cu+1.07+ site, Cu+1.07+ is bonded to four Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. In the seventh Cu+1.07+ site, Cu+1.07+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are one shorter (2.40 Å) and two longer (2.54 Å) Cu–Se bond lengths. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.27–3.73 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.34–3.57 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.37 Å) and four longer (3.47 Å) Tl–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to six Cu+1.07+ and three Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 8-coordinate geometry to four Cu+1.07+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al7(TlS4)3 by Materials Project

Al7(TlS4)3 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.11–3.79 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.68 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.10–3.64 Å. There are seven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.32 Å. In the second Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.23–2.31 Å. In the third Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.32 Å. In the fourth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.25–2.34 Å. In the fifth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.34 Å. In the sixth Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.24–2.31 Å. In the seventh Al3+ site, Al3+ is bonded to four S2- atoms to form corner-sharing AlS4 tetrahedra. There are a spread of Al–S bond distances ranging from 2.22–2.35 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to two Tl1+ and two Al3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Al3+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two Al3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Tl1+ and two Al3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Tl1+ and two Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Tl1+ and two Al3+ atoms. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to three Tl1+ and two Al3+ atoms. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Tl1+ and three Al3+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and two Al3+ atoms.

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