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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ge(SbTe2)2 by Materials Project

Ge(SbTe2)2 is Calaverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ge(SbTe2)2 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent TeSb3Te3 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent TeSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ge–Te bond lengths are 3.01 Å. Sb2+ is bonded in a distorted T-shaped geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.03 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Sb2+ and three equivalent Te2- atoms to form TeSb3Te3 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent TeSb3Te3 octahedra. The corner-sharing octahedral tilt angles are 7°. All Te–Te bond lengths are 3.31 Å. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing TeGe3Te3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(SbTe2)2 by Materials Project

Ge(SbTe2)2 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge(SbTe2)2 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.85 Å) and three longer (3.27 Å) Ge–Te bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.01 Å) and three longer (3.20 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.03 Å) and three longer (3.17 Å) Sb–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb2+ atoms. In the second Te2- site, Te2- is bonded to six Sb2+ atoms to form TeSb6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb2+ atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(SbTe2)2 by Materials Project

Ge(SbTe2)2 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ge(SbTe2)2 sheets oriented in the (0, 0, 1) direction. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are three shorter (2.86 Å) and three longer (3.32 Å) Ge–Te bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.02 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with nine SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are three shorter (3.03 Å) and three longer (3.16 Å) Sb–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb2+ atoms. In the third Te2- site, Te2- is bonded to six Sb2+ atoms to form TeSb6 octahedra that share corners with three equivalent TeGe3Sb3 octahedra and edges with nine TeSb6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fourth Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb2+ atoms to form a mixture of edge and corner-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge(SbTe2)2 by Materials Project

Ge(SbTe2)2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two equivalent SbTe6 octahedra, corners with four equivalent GeTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (3.00 Å) and four longer (3.06 Å) Ge–Te bond lengths. There are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two equivalent GeTe6 octahedra, corners with four equivalent SbTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (3.05 Å) and four longer (3.06 Å) Sb–Te bond lengths. In the second Sb2+ site, Sb2+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with four equivalent SbTe6 octahedra, edges with four equivalent GeTe6 octahedra, and edges with four equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two shorter (3.05 Å) and four longer (3.06 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Ge4+ and three Sb2+ atoms to form a mixture of edge and corner-sharing TeGe2Sb3 square pyramids. In the second Te2- site, Te2- is bonded in a square co-planar geometry to one Ge4+ and three Sb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeSb4Te7 by Materials Project

Ge1Sb4Te7 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ge(SbTe2)2 sheet oriented in the (0, 0, 1) direction and one Sb2Te3 sheet oriented in the (0, 0, 1) direction. In the Ge(SbTe2)2 sheet, Ge4+ is bonded to six equivalent Te2- atoms to form GeTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Ge–Te bond lengths are 3.02 Å. Sb+2.50+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three shorter (3.02 Å) and three longer (3.21 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb+2.50+ atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb+2.50+ atoms. In the Sb2Te3 sheet, Sb+2.50+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb+2.50+ atoms to form edge-sharing TeSb6 octahedra. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb+2.50+ atoms.

36 MATERIALS SCIENCE↗