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DOE OSTI2020

Materials Data on Tl9SbTe6 by Materials Project

Tl9SbTe6 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.75 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.70 Å. In the third Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.78 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.21–3.74 Å. In the fifth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share a cornercorner with one TlTe6 octahedra, a cornercorner with one SbTe6 octahedra, and corners with four equivalent SbTe6 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tl–Te bond distances ranging from 3.28–3.71 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.22–3.70 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.23–3.72 Å. In the eighth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with five SbTe6 octahedra and a cornercorner with one SbTe6 square pyramid. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Tl–Te bond distances ranging from 3.54–3.73 Å. In the ninth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.55 Å) and two longer (3.57 Å) Tl–Te bond lengths. In the tenth Tl1+ site, Tl1+ is bonded to six Te2- atoms to form TlTe6 octahedra that share corners with two equivalent TlTe6 octahedra and corners with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (3.47 Å) and four longer (3.54 Å) Tl–Te bond lengths. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four equivalent TlTe6 octahedra and corners with two equivalent SbTe6 square pyramids. The corner-sharing octahedral tilt angles are 38°. There are four shorter (3.18 Å) and two longer (3.25 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.07–3.25 Å. In the third Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.17 Å) and two longer (3.19 Å) Sb–Te bond lengths. In the fourth Sb3+ site, Sb3+ is bonded to six Te2- atoms to form distorted SbTe6 square pyramids that share a cornercorner with one SbTe6 octahedra and corners with five TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 2.95–3.66 Å. In the fifth Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with six TlTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are a spread of Sb–Te bond distances ranging from 3.07–3.25 Å. There are ten inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 10-coordinate geometry to eight Tl1+ and two Sb3+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to ten Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the sixth Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the seventh Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the ninth Te2- site, Te2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the tenth Te2- site, Te2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TlSe)4 by Materials Project

Zr(TlSe)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.82 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.83 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two equivalent ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are two shorter (2.73 Å) and four longer (2.76 Å) Zr–Se bond lengths. 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 ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Tl–Se bond distances ranging from 3.03–3.46 Å. In the second Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 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 3.07–3.44 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 3.01–3.33 Å. In the fourth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–Se bond distances ranging from 3.05–3.50 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 3.03–3.42 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 3.02–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Tl–Se bond distances ranging from 3.03–3.43 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 2.99–3.35 Å. In the ninth Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.47 Å. In the tenth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, edges with three ZrSe6 octahedra, and edges with four TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Tl–Se bond distances ranging from 3.04–3.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the second Se2- site, Se2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with six SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with eight SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the ninth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TlS)4 by Materials Project

Zr(TlS)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three TlS5 square pyramids, edges with two ZrS6 octahedra, and edges with six TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.68 Å. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four TlS5 square pyramids, edges with two ZrS6 octahedra, and edges with four TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.54–2.70 Å. In the third Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with two equivalent TlS5 square pyramids, edges with two equivalent ZrS6 octahedra, and edges with four TlS5 square pyramids. There are a spread of Zr–S bond distances ranging from 2.59–2.63 Å. 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 ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and an edgeedge with one TlS5 square pyramid. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Tl–S bond distances ranging from 2.88–3.40 Å. In the second Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Tl–S bond distances ranging from 2.94–3.43 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 2.88–3.24 Å. In the fourth Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with two TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Tl–S bond distances ranging from 2.92–3.48 Å. In the fifth 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 2.92–3.42 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 2.90–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five S2- atoms to form distorted TlS5 square pyramids that share corners with two ZrS6 octahedra, corners with two equivalent TlS5 square pyramids, edges with three ZrS6 octahedra, and edges with three TlS5 square pyramids. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Tl–S bond distances ranging from 2.89–3.37 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 2.88–3.26 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 2.89–3.43 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 2.91–3.41 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the second S2- site, S2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form distorted SZr2Tl4 octahedra that share a cornercorner with one SZrTl5 octahedra and edges with two SZr2Tl4 octahedra. The corner-sharing octahedral tilt angles are 19°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth S2- site, S2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SZr2Tl4 octahedra that share a cornercorner with one SZr2Tl4 octahedra and edges with three SZrTl5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the ninth S2- site, S2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted corner and edge-sharing SZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu3Te2 by Materials Project

Cu3TlTe2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.85 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.85 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.70–2.81 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.69–2.88 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.57–2.89 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Cu–Te bond distances ranging from 2.60–2.89 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to one Cu1+ and four Te2- atoms. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–Te bond distances ranging from 2.58–2.92 Å. In the eighth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.65–2.77 Å. In the ninth Cu1+ site, Cu1+ is bonded to four Te2- atoms to form corner-sharing CuTe4 tetrahedra. There are a spread of Cu–Te bond distances ranging from 2.63–2.68 Å. In the tenth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three Cu1+ and four Te2- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–Te bond distances ranging from 2.61–2.85 Å. In the eleventh Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+, one Tl1+, and four Te2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Te bond distances ranging from 2.59–2.89 Å. In the twelfth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to one Cu1+, one Tl1+, and four Te2- atoms. The Cu–Tl bond length is 3.35 Å. There are a spread of Cu–Te bond distances ranging from 2.60–2.89 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.58 Å) and one longer (3.65 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.58–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to two Tl1+ and eight Te2- atoms. There are one shorter (3.57 Å) and one longer (3.65 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.59–3.77 Å. In the third Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to one Cu1+, two Tl1+, and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.47–3.77 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 11-coordinate geometry to one Cu1+, two Tl1+, and eight Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.47–3.78 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to seven Cu1+ and four Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the third Te2- site, Te2- is bonded in a 10-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the fourth Te2- site, Te2- is bonded in a 10-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to five Cu1+ and four Tl1+ atoms. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to six Cu1+ and four Tl1+ atoms. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to six Cu1+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
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↗
NASA NTRS1986

Thermoluminescence and Antarctic meteorites

The level of natural thermoluminescence (TL) in meteorites is the result of competition between build-up, due to exposure to cosmic radiation, and thermal decay. Antarctic meteorites tend to have lower natural TL than non-Antarctic meteorites because of their generally larger terrestrial ages. However, since a few observed falls have low TL due to a recent heating event, such as passage within approximately 0.7 astronomical units of the Sun, this could also be the case for some Antarctic meteorites. Dose rate variations due to shielding, heating during atmospheric passage, and anomalous fading also cause natural TL variations, but the effects are either relatively small, occur infrequently, or can be experimentally circumvented. The TL sensitivity of meteorites reflects the abundance and nature of the feldspar. Thus intense shock, which destroys feldspar, causes the TL sensitivity to decrease by 1 to 2 orders of magnitude, while metamorphism, which generates feldspar through the devitrification of glass, causes TL sensitivity to increase by a factor of approximately 10000. The TL-metamorphism relationship is particularly strong for the lowest levels of metamorphism. The order-disorder transformation in feldspar also affect the TL emission characteristics and thus TL provides a means of paleothermometry.

Sears, D. W. G.↗
NASA NTRS1996

The Cooling History and Structure of the Ordinary Chondrite Parent Bodies

Most major meteorite classes exhibit significant ranges of metamorphism. The effects of metamorphism have been extensively characterized, but the heat source(s) and the metamorphic environment are unknown. Proposed beat sources include Al-26, Fe-60, electromagnetic induction, and impact. It is typically assumed that metamorphism occurred in parent bodies of some sort, but it uncertain whether these bodies were highly structured ("onion skins") or were chaotic mixes of material ("rubble piles"). The lack of simple trends of metallographic cooling rates with petrologic type has been considered supportive of both concepts. In this study, we use induced thermoluminescence (TL) as an indicator of thermal history. The TL of ordinary chondrites is produced by sodic feldspar, and the induced TL peak temperature is related to its crystallographic order/disorder. Ordered feldspar has TL peak temperatures of approx. 120 C, and disordered feldspar has TL peak temperatures of approx. 220 C. While ordered feldspar can be easily disordered in the laboratory by heating above 650 C and is easily quenched in the disordered form, producing ordered feldspar requires cooling at geologic cooling rates. We have measured the induced TL properties of 101 equilibrated ordinary chondrites, including 49 H, 29 L, and 23 LL chondrites. For the H chondrites there is an apparent trend of decreasing induced TL peak temperature with increasing petrologic type. H4 chondrites exhibit a tight range of TL peak temperatures, 190 C - 200 C, while H6 chondrites exhibit TL peak temperatures between 180 C and 190 C. H5 chondrites cover the range between H4 and H6, and also extend up to 210 C. Similar results are obtained for LL chondfiles and most L6 chondrites have lower induced TL peak temperatures than L5 chondrites.

Benoit, P. H.↗
NASA NTRS1997

Electronic Structure of TlBa2CaCu2O(7-Delta)

The core levels of TlBa2CaCu2O(7-delta) (Tl-1212) epitaxial films have been measured with X-ray photoelectron spectroscopy (XPS). The valence electronic structure has been determined using the full-potential linear muffin-tin-orbital band-structure method and measured with XPS. The calculations show that a van Hove singularity (VHS) lies above the Fermi level (E(sub F)) for the stoichiometric compound (delta = 0.5), while for 50% oxygen vacancies in the Tl-O layer (delta = 0.5) E(sub F) is in close proximity to the VHS. Samples annealed in nitrogen (to reduce the hole overdoping by the removal of oxygen) exhibit higher core-level binding energies and a higher T(sub c), consistent with a shift of E(sub F) closer to the VHS. Comparisons are made to the core levels and valence bands of Tl2Ba2CaCu2O(8 + delta)(Tl-2212) and HgBa2CaCu2O)6 + delta) (Hg- 1212). The similarity of the Cu 2p(sub 3/2) spectra for Tl-1212 and Tl-2212 indicates that the number of Tl-O layers has little effect on the Cu-O bonding. However, the Tl-1212 and Hg-1212 Cu 2p(sub 3/2) signals exhibit differences which suggest that the replacement of T(sup 3+) with Hg(sup 2+) results in a decrease in the O 2p right arrow Cu 3d charge-transfer energy and differences in the probabilities of planar vs apical oxygen charge transfer and/or Zhang-Rice singlet-state formation. Differences between the Tl-1212 and the Tl-2212 and Hg-1212 measured valence bands are consistent with the calculated Cu 3d and (Tl,Hg) 6s/5d partial densities of states.

Vasquez, R. P.↗
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↗