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DOE OSTI2020

Materials Data on MnTl3 by Materials Project

MnTl3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to twelve equivalent Tl atoms to form MnTl12 cuboctahedra that share corners with six equivalent MnTl12 cuboctahedra, corners with twelve equivalent TlMn4Tl8 cuboctahedra, edges with eighteen equivalent TlMn4Tl8 cuboctahedra, faces with eight equivalent MnTl12 cuboctahedra, and faces with twelve equivalent TlMn4Tl8 cuboctahedra. There are six shorter (3.32 Å) and six longer (3.35 Å) Mn–Tl bond lengths. Tl is bonded to four equivalent Mn and eight equivalent Tl atoms to form TlMn4Tl8 cuboctahedra that share corners with four equivalent MnTl12 cuboctahedra, corners with fourteen equivalent TlMn4Tl8 cuboctahedra, edges with six equivalent MnTl12 cuboctahedra, edges with twelve equivalent TlMn4Tl8 cuboctahedra, faces with four equivalent MnTl12 cuboctahedra, and faces with sixteen equivalent TlMn4Tl8 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.27–3.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTl3 by Materials Project

MgTl3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Tl atoms to form MgTl12 cuboctahedra that share corners with six equivalent MgTl12 cuboctahedra, corners with twelve equivalent TlMg4Tl8 cuboctahedra, edges with eighteen equivalent TlMg4Tl8 cuboctahedra, faces with eight equivalent MgTl12 cuboctahedra, and faces with twelve equivalent TlMg4Tl8 cuboctahedra. There are six shorter (3.43 Å) and six longer (3.44 Å) Mg–Tl bond lengths. Tl is bonded to four equivalent Mg and eight equivalent Tl atoms to form distorted TlMg4Tl8 cuboctahedra that share corners with four equivalent MgTl12 cuboctahedra, corners with fourteen equivalent TlMg4Tl8 cuboctahedra, edges with six equivalent MgTl12 cuboctahedra, edges with twelve equivalent TlMg4Tl8 cuboctahedra, faces with four equivalent MgTl12 cuboctahedra, and faces with sixteen equivalent TlMg4Tl8 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.40–3.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Fe by Materials Project

FeTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Fe is bonded to twelve equivalent Tl atoms to form FeTl12 cuboctahedra that share corners with twelve equivalent FeTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Fe4 cuboctahedra, faces with six equivalent FeTl12 cuboctahedra, and faces with twelve equivalent TlTl8Fe4 cuboctahedra. All Fe–Tl bond lengths are 3.23 Å. Tl is bonded to four equivalent Fe and eight equivalent Tl atoms to form TlTl8Fe4 cuboctahedra that share corners with twelve equivalent TlTl8Fe4 cuboctahedra, edges with eight equivalent FeTl12 cuboctahedra, edges with sixteen equivalent TlTl8Fe4 cuboctahedra, faces with four equivalent FeTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Fe4 cuboctahedra. All Tl–Tl bond lengths are 3.23 Å.

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Materials Data on Tl3Cd by Materials Project

CdTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cd is bonded to twelve equivalent Tl atoms to form CdTl12 cuboctahedra that share corners with twelve equivalent CdTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Cd4 cuboctahedra, faces with six equivalent CdTl12 cuboctahedra, and faces with twelve equivalent TlTl8Cd4 cuboctahedra. All Cd–Tl bond lengths are 3.47 Å. Tl is bonded to four equivalent Cd and eight equivalent Tl atoms to form TlTl8Cd4 cuboctahedra that share corners with twelve equivalent TlTl8Cd4 cuboctahedra, edges with eight equivalent CdTl12 cuboctahedra, edges with sixteen equivalent TlTl8Cd4 cuboctahedra, faces with four equivalent CdTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Cd4 cuboctahedra. All Tl–Tl bond lengths are 3.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Ru by Materials Project

RuTl3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ru is bonded to twelve equivalent Tl atoms to form RuTl12 cuboctahedra that share corners with six equivalent RuTl12 cuboctahedra, corners with twelve equivalent TlTl8Ru4 cuboctahedra, edges with eighteen equivalent TlTl8Ru4 cuboctahedra, faces with eight equivalent RuTl12 cuboctahedra, and faces with twelve equivalent TlTl8Ru4 cuboctahedra. All Ru–Tl bond lengths are 3.19 Å. Tl is bonded to four equivalent Ru and eight equivalent Tl atoms to form distorted TlTl8Ru4 cuboctahedra that share corners with four equivalent RuTl12 cuboctahedra, corners with fourteen equivalent TlTl8Ru4 cuboctahedra, edges with six equivalent RuTl12 cuboctahedra, edges with twelve equivalent TlTl8Ru4 cuboctahedra, faces with four equivalent RuTl12 cuboctahedra, and faces with sixteen equivalent TlTl8Ru4 cuboctahedra. There are a spread of Tl–Tl bond distances ranging from 3.08–3.30 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Ge by Materials Project

Tl3Ge crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tl is bonded in a 2-coordinate geometry to six equivalent Tl and two equivalent Ge atoms. There are two shorter (3.39 Å) and four longer (3.41 Å) Tl–Tl bond lengths. Both Tl–Ge bond lengths are 3.32 Å. Ge is bonded in a 6-coordinate geometry to six equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTl3 by Materials Project

BaTl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Tl atoms to form a mixture of distorted face and corner-sharing BaTl12 cuboctahedra. There are six shorter (3.62 Å) and six longer (3.90 Å) Ba–Tl bond lengths. Tl is bonded in a 2-coordinate geometry to four equivalent Ba and six equivalent Tl atoms. There are four shorter (3.32 Å) and two longer (3.50 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2TlC by Materials Project

Zr2TlC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 3-coordinate geometry to three equivalent Tl and three equivalent C atoms. All Zr–Tl bond lengths are 3.22 Å. All Zr–C bond lengths are 2.31 Å. Tl is bonded to six equivalent Zr and six equivalent Tl atoms to form distorted TlZr6Tl6 cuboctahedra that share corners with six equivalent TlZr6Tl6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent TlZr6Tl6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with six equivalent TlZr6Tl6 cuboctahedra. The corner-sharing octahedral tilt angles are 20°. All Tl–Tl bond lengths are 3.39 Å. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent TlZr6Tl6 cuboctahedra, edges with six equivalent TlZr6Tl6 cuboctahedra, and edges with six equivalent CZr6 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BaTlP3O11 by Materials Project

BaTlP3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.96 Å. Tl is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Tl–O bond distances ranging from 1.98–2.80 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.67 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba, one Tl, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one Tl atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Tl and two P atoms. In the tenth O site, O is bonded in a single-bond geometry to one Tl atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms.

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Materials Data on Tl3In by Materials Project

Tl3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tl is bonded to eight equivalent Tl and four equivalent In atoms to form TlTl8In4 cuboctahedra that share corners with twelve equivalent TlTl8In4 cuboctahedra, edges with eight equivalent InTl12 cuboctahedra, edges with sixteen equivalent TlTl8In4 cuboctahedra, faces with four equivalent InTl12 cuboctahedra, and faces with fourteen equivalent TlTl8In4 cuboctahedra. All Tl–Tl bond lengths are 3.49 Å. All Tl–In bond lengths are 3.49 Å. In is bonded to twelve equivalent Tl atoms to form InTl12 cuboctahedra that share corners with twelve equivalent InTl12 cuboctahedra, edges with twenty-four equivalent TlTl8In4 cuboctahedra, faces with six equivalent InTl12 cuboctahedra, and faces with twelve equivalent TlTl8In4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl5Re6S8Cl7 by Materials Project

Re6Tl5S8Cl7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. In the second Re3+ site, Re3+ is bonded to four S2- and one Cl1- atom to form edge-sharing ReS4Cl square pyramids. There are two shorter (2.43 Å) and two longer (2.44 Å) Re–S bond lengths. The Re–Cl bond length is 2.46 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to four S2- and five Cl1- atoms. There are a spread of Tl–S bond distances ranging from 3.40–3.65 Å. There are a spread of Tl–Cl bond distances ranging from 2.96–3.67 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.43 Å. All Tl–Cl bond lengths are 3.15 Å. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent Cl1- atoms. All Tl–S bond lengths are 3.39 Å. All Tl–Cl bond lengths are 3.22 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Re3+ and three equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re3+ and two Tl1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re3+ and three Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Tl1+ atoms.

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DOE OSTI2020

Materials Data on TiTl3 by Materials Project

TiTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded to twelve equivalent Tl atoms to form TiTl12 cuboctahedra that share corners with twelve equivalent TiTl12 cuboctahedra, edges with twenty-four equivalent TlTi4Tl8 cuboctahedra, faces with six equivalent TiTl12 cuboctahedra, and faces with twelve equivalent TlTi4Tl8 cuboctahedra. All Ti–Tl bond lengths are 3.25 Å. Tl is bonded to four equivalent Ti and eight equivalent Tl atoms to form TlTi4Tl8 cuboctahedra that share corners with twelve equivalent TlTi4Tl8 cuboctahedra, edges with eight equivalent TiTl12 cuboctahedra, edges with sixteen equivalent TlTi4Tl8 cuboctahedra, faces with four equivalent TiTl12 cuboctahedra, and faces with fourteen equivalent TlTi4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Ag by Materials Project

AgTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ag is bonded to twelve equivalent Tl atoms to form AgTl12 cuboctahedra that share corners with twelve equivalent AgTl12 cuboctahedra, edges with twenty-four equivalent TlTl8Ag4 cuboctahedra, faces with six equivalent AgTl12 cuboctahedra, and faces with twelve equivalent TlTl8Ag4 cuboctahedra. All Ag–Tl bond lengths are 3.40 Å. Tl is bonded to four equivalent Ag and eight equivalent Tl atoms to form TlTl8Ag4 cuboctahedra that share corners with twelve equivalent TlTl8Ag4 cuboctahedra, edges with eight equivalent AgTl12 cuboctahedra, edges with sixteen equivalent TlTl8Ag4 cuboctahedra, faces with four equivalent AgTl12 cuboctahedra, and faces with fourteen equivalent TlTl8Ag4 cuboctahedra. All Tl–Tl bond lengths are 3.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTl2 by Materials Project

KTl2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K is bonded to six equivalent Tl atoms to form distorted edge-sharing KTl6 octahedra. All K–Tl bond lengths are 3.58 Å. Tl is bonded in a 6-coordinate geometry to three equivalent K and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KTl by Materials Project

KTl crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two KTl sheets oriented in the (0, 0, 1) direction. K is bonded in a 6-coordinate geometry to six equivalent Tl atoms. All K–Tl bond lengths are 3.76 Å. Tl is bonded in a 9-coordinate geometry to six equivalent K and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Au by Materials Project

AuTl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Au is bonded to twelve equivalent Tl atoms to form a mixture of edge and face-sharing AuTl12 cuboctahedra. All Au–Tl bond lengths are 3.40 Å. Tl is bonded in a 6-coordinate geometry to four equivalent Au and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Pt by Materials Project

PtTl3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pt is bonded to twelve equivalent Tl atoms to form a mixture of edge and face-sharing PtTl12 cuboctahedra. All Pt–Tl bond lengths are 3.30 Å. Tl is bonded in a 6-coordinate geometry to four equivalent Pt and two equivalent Tl atoms. Both Tl–Tl bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Tl by Materials Project

Th2Tl is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Tl atoms. All Th–Tl bond lengths are 3.36 Å. Tl is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.03 Å.

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