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DOE OSTI2020

Materials Data on Sr(TlHg)2 by Materials Project

Sr(HgTl)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to eight Hg and four equivalent Tl atoms. There are a spread of Sr–Hg bond distances ranging from 3.58–3.70 Å. All Sr–Tl bond lengths are 3.65 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to four equivalent Sr, three Hg, and two equivalent Tl atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Hg–Hg bond lengths. Both Hg–Tl bond lengths are 3.17 Å. In the second Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Sr, two equivalent Hg, and two equivalent Tl atoms. Both Hg–Tl bond lengths are 3.14 Å. Tl is bonded in a 2-coordinate geometry to two equivalent Sr, two Hg, and five equivalent Tl atoms. There are one shorter (3.20 Å) and four longer (3.38 Å) Tl–Tl bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(TlSe)4 by Materials Project

Hf(TlSe)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with three TlSe5 square pyramids, edges with two HfSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.66–2.78 Å. In the second Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two HfSe6 octahedra, and edges with four TlSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.65–2.79 Å. In the third Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with two equivalent TlSe5 square pyramids, edges with two equivalent HfSe6 octahedra, and edges with four TlSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.74 Å. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and an edgeedge with one TlSe5 square pyramid. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Tl–Se bond distances ranging from 3.02–3.49 Å. In the second Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–Se bond distances ranging from 3.08–3.48 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.34 Å. In the fourth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and edges with two TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–Se bond distances ranging from 3.05–3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.46 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.02–3.51 Å. In the seventh Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Tl–Se bond distances ranging from 3.03–3.45 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.00–3.36 Å. In the ninth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.50 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.05–3.50 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Hf4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHf2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Hf4+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to two Hf4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHf2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the sixth Se2- site, Se2- is bonded to two Hf4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHf2Tl4 octahedra. The corner-sharing octahedral tilt angles are 12°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the ninth Se2- site, Se2- is bonded to one Hf4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHfTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Hf4+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(TlS)4 by Materials Project

Hf(TlS)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with two TlS5 square pyramids, edges with two HfS6 octahedra, and edges with five TlS5 square pyramids. There are a spread of Hf–S bond distances ranging from 2.52–2.63 Å. In the second Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with three TlS5 square pyramids, edges with two HfS6 octahedra, and edges with three TlS5 square pyramids. There are a spread of Hf–S bond distances ranging from 2.51–2.66 Å. In the third Hf4+ site, Hf4+ is bonded to six S2- atoms to form HfS6 octahedra that share corners with two equivalent TlS5 square pyramids, edges with two equivalent HfS6 octahedra, and edges with two equivalent TlS5 square pyramids. There are two shorter (2.57 Å) and four longer (2.59 Å) Hf–S bond lengths. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two equivalent HfS6 octahedra, edges with three HfS6 octahedra, and an edgeedge with one TlS5 square pyramid. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Tl–S bond distances ranging from 2.88–3.41 Å. In the second Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two HfS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three HfS6 octahedra, and edges with two TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Tl–S bond distances ranging from 2.96–3.45 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.89–3.25 Å. In the fourth 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 2.92–3.50 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.46 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.92–3.49 Å. In the seventh Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two HfS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three HfS6 octahedra, and edges with two TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Tl–S bond distances ranging from 2.88–3.37 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.89–3.28 Å. In the ninth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Tl–S bond distances ranging from 2.89–3.45 Å. In the tenth 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 2.93–3.43 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Hf4+ and four Tl1+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Hf4+ and four Tl1+ atoms. In the fourth S2- site, S2- is bonded to two Hf4+ and four Tl1+ atoms to form distorted corner-sharing SHf2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two Hf4+ and four Tl1+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two Hf4+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTl3O5 by Materials Project

SrTl3O5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.50 Å) and four longer (2.67 Å) Sr–O bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two shorter (2.21 Å) and four longer (2.51 Å) Tl–O bond lengths. In the second Tl site, Tl is bonded to six O atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–57°. There are a spread of Tl–O bond distances ranging from 2.23–2.50 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Sr and three Tl atoms to form distorted OSr2Tl3 trigonal bipyramids that share corners with four equivalent OTl5 square pyramids, corners with four equivalent OSr2Tl2 tetrahedra, corners with three equivalent OSr2Tl3 trigonal bipyramids, edges with three equivalent OTl5 square pyramids, an edgeedge with one OSr2Tl2 tetrahedra, and edges with three equivalent OSr2Tl3 trigonal bipyramids. In the second O site, O is bonded to two equivalent Sr and two equivalent Tl atoms to form OSr2Tl2 tetrahedra that share corners with six equivalent OTl5 square pyramids, corners with two equivalent OSr2Tl2 tetrahedra, corners with eight equivalent OSr2Tl3 trigonal bipyramids, and edges with two equivalent OSr2Tl3 trigonal bipyramids. In the third O site, O is bonded to five Tl atoms to form distorted OTl5 square pyramids that share corners with two equivalent OTl5 square pyramids, corners with three equivalent OSr2Tl2 tetrahedra, corners with four equivalent OSr2Tl3 trigonal bipyramids, edges with five equivalent OTl5 square pyramids, and edges with three equivalent OSr2Tl3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7TlN4 by Materials Project

Ca7TlN4 is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl and three N atoms. There are one shorter (3.64 Å) and one longer (3.80 Å) Ca–Tl bond lengths. There are two shorter (2.40 Å) and one longer (2.41 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a distorted trigonal planar geometry to one Tl and three N atoms. The Ca–Tl bond length is 3.88 Å. There are two shorter (2.34 Å) and one longer (2.42 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded to six N atoms to form edge-sharing CaN6 octahedra. There are two shorter (2.62 Å) and four longer (2.66 Å) Ca–N bond lengths. In the fourth Ca site, Ca is bonded in a distorted trigonal non-coplanar geometry to two equivalent Tl and three N atoms. There are one shorter (3.67 Å) and one longer (3.82 Å) Ca–Tl bond lengths. There are a spread of Ca–N bond distances ranging from 2.37–2.42 Å. Tl is bonded in a 12-coordinate geometry to ten Ca and two equivalent Tl atoms. Both Tl–Tl bond lengths are 3.61 Å. There are two inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the second N site, N is bonded to six Ca atoms to form a mixture of edge and corner-sharing NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YMgTl by Materials Project

MgYTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (2.93 Å) and two longer (2.98 Å) Mg–Tl bond lengths. Y is bonded in a 5-coordinate geometry to five Tl atoms. There are four shorter (3.25 Å) and one longer (3.26 Å) Y–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Y atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMgTl by Materials Project

MgLaTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (3.05 Å) and two longer (3.09 Å) Mg–Tl bond lengths. La is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.35 Å) and four longer (3.38 Å) La–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent La atoms. In the second Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmMgTl by Materials Project

MgSmTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (2.97 Å) and two longer (3.01 Å) Mg–Tl bond lengths. Sm is bonded in a 5-coordinate geometry to five Tl atoms. All Sm–Tl bond lengths are 3.29 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Sm atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMgTl by Materials Project

CeMgTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (3.00 Å) and two longer (3.05 Å) Mg–Tl bond lengths. Ce is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.30 Å) and four longer (3.33 Å) Ce–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Ce atoms. In the second Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPd3O4 by Materials Project

TlPd3O4 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pd is bonded in a square co-planar geometry to two equivalent Tl and four equivalent O atoms. Both Pd–Tl bond lengths are 3.45 Å. All Pd–O bond lengths are 2.04 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve equivalent Pd atoms to form TlPd12 cuboctahedra that share corners with twelve equivalent TlPd12 cuboctahedra and edges with twenty-four equivalent OTlPd3 tetrahedra. In the second Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Tl–O bond lengths are 2.39 Å. O is bonded to three equivalent Pd and one Tl atom to form OTlPd3 tetrahedra that share corners with ten equivalent OTlPd3 tetrahedra, edges with three equivalent TlPd12 cuboctahedra, and edges with three equivalent OTlPd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Ni3S2 by Materials Project

Tl2Ni3S2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four Tl and two equivalent S atoms. There are two shorter (2.77 Å) and two longer (2.81 Å) Ni–Tl bond lengths. Both Ni–S bond lengths are 2.17 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Tl site, Tl is bonded to six equivalent Ni and two equivalent S atoms to form corner-sharing TlNi6S2 hexagonal bipyramids. Both Tl–S bond lengths are 3.16 Å. S is bonded in a 3-coordinate geometry to three equivalent Ni and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Tl by Materials Project

Mg2Tl is zeta silver zinc structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.99 Å) and two longer (3.00 Å) Mg–Tl bond lengths. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.11 Å) and four longer (3.19 Å) Mg–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHO by Materials Project

TlOH crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three TlOH sheets oriented in the (0, 0, 1) direction. In one of the TlOH sheets, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one H1+ and four O2- atoms. The Tl–H bond length is 2.48 Å. There are a spread of Tl–O bond distances ranging from 2.61–3.44 Å. In the second Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to one H1+ and three O2- atoms. The Tl–H bond length is 2.52 Å. There are a spread of Tl–O bond distances ranging from 2.45–3.36 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.60 Å) Tl–O bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a distorted single-bond geometry to one O2- atom. The Tl–O bond length is 2.54 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Tl1+ and one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+ and one H1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Tl1+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one H1+ atom. In two of the TlOH sheets, there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.67 Å) Tl–O bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Tl–H bond length is 2.44 Å. There are two shorter (2.68 Å) and one longer (2.70 Å) Tl–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Tl1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two Tl1+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three Tl1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMgTl by Materials Project

MgTbTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (2.93 Å) and two longer (2.99 Å) Mg–Tl bond lengths. Tb is bonded in a 5-coordinate geometry to five Tl atoms. All Tb–Tl bond lengths are 3.26 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Tb atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMgTl by Materials Project

MgNdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (3.01 Å) and two longer (3.03 Å) Mg–Tl bond lengths. Nd is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.31 Å) and four longer (3.32 Å) Nd–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Nd atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMgTl by Materials Project

MgPrTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Tl atoms. There are two shorter (3.01 Å) and two longer (3.06 Å) Mg–Tl bond lengths. Pr is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.31 Å) and four longer (3.34 Å) Pr–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted q6 geometry to six equivalent Mg and three equivalent Pr atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuMgTl by Materials Project

MgLuTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Tl atoms to form a mixture of distorted edge and corner-sharing MgTl4 tetrahedra. There are two shorter (2.87 Å) and two longer (2.95 Å) Mg–Tl bond lengths. Lu is bonded in a 5-coordinate geometry to five Tl atoms. There are one shorter (3.19 Å) and four longer (3.21 Å) Lu–Tl bond lengths. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Lu atoms. In the second Tl site, Tl is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Pd3Se2 by Materials Project

Pd3Tl2Se2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pd is bonded in a 6-coordinate geometry to four Tl and two equivalent Se atoms. There are two shorter (2.95 Å) and two longer (3.09 Å) Pd–Tl bond lengths. Both Pd–Se bond lengths are 2.48 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six equivalent Pd and two equivalent Se atoms to form corner-sharing TlPd6Se2 hexagonal bipyramids. Both Tl–Se bond lengths are 3.34 Å. In the second Tl site, Tl is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. Se is bonded in a 4-coordinate geometry to three equivalent Pd and one Tl atom.

36 MATERIALS SCIENCE↗