DOI: 10.17188/1687615
title: Materials Data on Ge13Sb13Te32 by Materials Project

description: Ge13Sb13Te32 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.77–3.50 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.32 Å. In the third Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share a cornercorner with one GeTe6 octahedra, corners with four SbTe6 octahedra, an edgeedge with one GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 14–81°. There are a spread of Ge–Te bond distances ranging from 2.75–3.25 Å. In the fourth Ge4+ site, Ge4+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Ge–Te bond distances ranging from 2.74–3.29 Å. In the fifth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Ge–Te bond distances ranging from 2.83–3.32 Å. In the sixth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ge–Te bond distances ranging from 2.78–3.33 Å. In the seventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with six SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Ge–Te bond distances ranging from 2.73–3.42 Å. In the eighth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ge–Te bond distances ranging from 2.77–3.36 Å. In the ninth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share edges with four GeTe6 octahedra, edges with seven SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. There are a spread of Ge–Te bond distances ranging from 2.93–3.12 Å. In the tenth Ge4+ site, Ge4+ is bonded to five Te2- atoms to form distorted GeTe5 square pyramids that share corners with two GeTe6 octahedra, corners with three SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. There are a spread of Ge–Te bond distances ranging from 2.71–3.31 Å. In the eleventh Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, an edgeedge with one GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ge–Te bond distances ranging from 2.89–3.25 Å. In the twelfth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four SbTe6 octahedra, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Ge–Te bond distances ranging from 2.82–3.24 Å. In the thirteenth Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, edges with four GeTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ge–Te bond distances ranging from 2.82–3.34 Å. There are thirteen inequivalent Sb+0.92+ sites. In the first Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with two SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Sb–Te bond distances ranging from 2.95–3.19 Å. In the second Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with three SbTe6 octahedra, and edges with four GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sb–Te bond distances ranging from 3.02–3.14 Å. In the third Sb+0.92+ site, Sb+0.92+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.79–3.57 Å. In the fourth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Sb–Te bond distances ranging from 2.90–3.38 Å. In the fifth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 7–24°. There are a spread of Sb–Te bond distances ranging from 2.82–3.52 Å. In the sixth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Sb–Te bond distances ranging from 2.88–3.35 Å. In the seventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, a cornercorner with one GeTe5 square pyramid, edges with four GeTe6 octahedra, and edges with four SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Sb–Te bond distances ranging from 2.92–3.30 Å. In the eighth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with two equivalent SbTe6 octahedra, edges with three GeTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–14°. There are a spread of Sb–Te bond distances ranging from 2.84–3.55 Å. In the ninth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe5 square pyramids, edges with three GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sb–Te bond distances ranging from 2.86–3.41 Å. In the tenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three SbTe6 octahedra, and edges with five GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.82–3.39 Å. In the eleventh Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four GeTe6 octahedra, edges with two GeTe6 octahedra, edges with five SbTe6 octahedra, and an edgeedge with one GeTe5 square pyramid. The corner-sharing octahedra tilt angles range from 6–24°. There are a spread of Sb–Te bond distances ranging from 2.85–3.47 Å. In the twelfth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form distorted SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with two GeTe6 octahedra, edges with four SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Sb–Te bond distances ranging from 2.86–3.51 Å. In the thirteenth Sb+0.92+ site, Sb+0.92+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four SbTe6 octahedra, edges with three GeTe6 octahedra, edges with three SbTe6 octahedra, and edges with two GeTe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Sb–Te bond distances ranging from 2.84–3.38 Å. There are thirty-two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three Ge4+ and two Sb+0.92+ atoms to form distorted TeGe3Sb2 square pyramids that share corners with two TeGe3Sb3 octahedra, corners with four TeGeSb4 square pyramids, an edgeedge with one TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedral tilt angles are 87°. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and three Sb+0.92+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two Ge4+ and three Sb+0.92+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three Ge4+ and one Sb+0.92+ atom. In the seventh Te2- site, Te2- is bonded to one Ge4+ and four Sb+0.92+ atoms to form distorted TeGeSb4 square pyramids that share corners with five TeGe2Sb3 square pyramids, edges with three TeGe3Sb3 octahedra, and edges with three TeGe2Sb3 square pyramids. In the eighth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with six TeGeSb4 square pyramids, edges with three TeGe3Sb3 octahedra, and an edgeedge with one TeGe2Sb3 square pyramid. In the ninth Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form distorted TeGe2Sb3 square pyramids that share corners with four TeGe2Sb3 square pyramids, edges with two TeGe3Sb3 octahedra, and edges with four TeGeSb4 square pyramids. In the tenth Te2- site, Te2- is bonded in a 4-coordinate geometry to two Ge4+ and two Sb+0.92+ atoms. In the eleventh Te2- site, Te2- is bonded to two Ge4+ and three Sb+0.92+ atoms to form TeGe2Sb3 square pyramids that share corners with four TeGe3Sb3 octahedra, corners with two TeGe2Sb3 square pyramids, and edges with three TeGe2Sb3 square pyramids. The corner-sharing octahedra tilt angles range from 12–14°. In the twelfth Te2- site, Te2- is bonded to four Ge4+ and one Sb+0.92+ atom to form distorted TeGe4Sb square pyramids that share