DOE OSTI2020
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.