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DOE OSTI2020

Materials Data on K3SbTe3 by Materials Project

K3SbTe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are three shorter (3.72 Å) and three longer (3.89 Å) K–Te bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 26–46°. There are three shorter (3.54 Å) and three longer (3.71 Å) K–Te bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted corner, edge, and face-sharing KTe6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are three shorter (3.55 Å) and three longer (3.69 Å) K–Te bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 2.83 Å. Te2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing TeK6Sb pentagonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K8Sb2Te by Materials Project

K8Sb2Te crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. K1+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one Te2- atom. Both K–Sb bond lengths are 3.56 Å. The K–Te bond length is 3.59 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. In the second Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. In the third Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All Sb–K bond lengths are 3.56 Å. In the fourth Sb3- site, Sb3- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All Sb–K bond lengths are 3.56 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. In the second Te2- site, Te2- is bonded in a body-centered cubic geometry to eight equivalent K1+ atoms. All Te–K bond lengths are 3.59 Å.

36 MATERIALS SCIENCE↗