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DOE OSTI2020

Materials Data on TlSbSe2 by Materials Project

TlSbSe2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tl1+ is bonded to four equivalent Sb3+ and two equivalent Se2- atoms to form a mixture of corner and edge-sharing TlSb4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Sb bond lengths are 3.03 Å. Both Tl–Se bond lengths are 3.26 Å. Sb3+ is bonded in a square co-planar geometry to four equivalent Tl1+ atoms. Se2- is bonded in a distorted trigonal planar geometry to one Tl1+ and two equivalent Se2- atoms. Both Se–Se bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlSbSe2 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl3SbSe3 by Materials Project

Tl3SbSe3 crystallizes in the cubic P2_13 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 equivalent Se2- atoms. There are three shorter (3.24 Å) and three longer (3.66 Å) Tl–Se bond lengths. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.21 Å) and three longer (3.80 Å) Tl–Se bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.20 Å) and three longer (3.66 Å) Tl–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.62 Å. Se2- is bonded in a 7-coordinate geometry to six Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl9SbSe6 by Materials Project

Tl9SbSe6 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are eleven inequivalent Tl1+ sites. In the first 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 3.05–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.00–3.72 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.86 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.06–3.61 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.98–3.85 Å. In the sixth 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 2.99–3.77 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are one shorter (3.11 Å) and four longer (3.44 Å) Tl–Se bond lengths. In the eighth 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 3.18–3.51 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.69 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 3.05–3.40 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are four shorter (3.23 Å) and one longer (3.26 Å) Tl–Se bond lengths. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form corner-sharing SbSe6 octahedra. There are a spread of Sb–Se bond distances ranging from 2.78–3.11 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.66–3.38 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form corner-sharing SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 34°. There are one shorter (2.53 Å) and four longer (3.10 Å) Sb–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Tl1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to eight Tl1+ and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to eight Tl1+ and one Sb3+ atom. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sb3+ atom. In the eighth Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to eight Tl1+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted octahedral geometry to five Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlSbSe2 by Materials Project

TlSbSe2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.17–3.77 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.08–3.78 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.63–3.06 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.01 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Tl1+ and three equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Tl1+ and three equivalent Sb3+ atoms to form distorted edge-sharing SeTl2Sb3 square pyramids. In the third Se2- site, Se2- is bonded to three equivalent Tl1+ and two equivalent Sb3+ atoms to form edge-sharing SeTl3Sb2 square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tl1+ and two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tl9SbSe6 by Materials Project

Tl9SbSe6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first 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 3.04–3.75 Å. In the second Tl1+ site, Tl1+ is bonded to six Se2- atoms to form TlSe6 octahedra that share corners with six equivalent SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are four shorter (3.40 Å) and two longer (3.78 Å) Tl–Se bond lengths. Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with six equivalent TlSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–38°. There are two shorter (2.94 Å) and four longer (2.97 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlSbSe2 by Materials Project

TlSbSe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Tl1+ is bonded to two equivalent Sb3+ and four equivalent Se2- atoms to form a mixture of corner and edge-sharing TlSb2Se4 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. Both Tl–Sb bond lengths are 3.02 Å. There are a spread of Tl–Se bond distances ranging from 2.95–3.32 Å. Sb3+ is bonded to two equivalent Tl1+ and three equivalent Se2- atoms to form distorted SbTl2Se3 square pyramids that share corners with two equivalent SeTl4Se2 octahedra, corners with eight equivalent SbTl2Se3 square pyramids, and edges with six equivalent SeTl4Se2 octahedra. The corner-sharing octahedral tilt angles are 84°. There are a spread of Sb–Se bond distances ranging from 2.73–3.20 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Tl1+ and two equivalent Se2- atoms to form distorted SeTl4Se2 octahedra that share corners with six equivalent SeTl4Se2 octahedra, corners with two equivalent SbTl2Se3 square pyramids, edges with four equivalent SeTl4Se2 octahedra, and edges with six equivalent SbTl2Se3 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. Both Se–Se bond lengths are 3.02 Å. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ and two equivalent Se2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlSbSe2 by Materials Project

TlSbSe2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are four shorter (3.15 Å) and two longer (3.74 Å) Tl–Se bond lengths. Sb3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing SbSe5 square pyramids. There are one shorter (2.53 Å) and four longer (2.98 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and four equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗