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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi(SbTe2)3 by Materials Project

Bi(SbTe2)3 is MAX Phase-like structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Bi(SbTe2)3 sheets oriented in the (1, 0, 0) direction. Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Bi–Te bond distances ranging from 3.11–3.26 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with four equivalent BiTe6 octahedra, and edges with five SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.01–3.25 Å. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with two equivalent BiTe6 octahedra, and edges with seven SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Te bond distances ranging from 3.04–3.22 Å. In the third Sb3+ site, Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, an edgeedge with one BiTe6 octahedra, and edges with eight SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sb–Te bond distances ranging from 3.03–3.21 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Bi3+ and five Sb3+ atoms to form edge-sharing TeBiSb5 octahedra. In the second Te2- site, Te2- is bonded to two equivalent Bi3+ and four Sb3+ atoms to form edge-sharing TeBi2Sb4 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Bi3+ and one Sb3+ atom. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to one Bi3+ and two equivalent Sb3+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
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 SbTe2 by Materials Project

SbTe2 is Calaverite structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one SbTe2 sheet oriented in the (0, 0, 1) direction. Sb2- is bonded to six Te1+ atoms to form edge-sharing SbTe6 octahedra. There are a spread of Sb–Te bond distances ranging from 3.11–3.13 Å. There are two inequivalent Te1+ sites. In the first Te1+ site, Te1+ is bonded in a distorted T-shaped geometry to three equivalent Sb2- atoms. In the second Te1+ site, Te1+ is bonded in a distorted T-shaped geometry to three equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SbTe2)2 by Materials Project

Sm(SbTe2)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Sm2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.20 Å) and four longer (3.50 Å) Sm–Te bond lengths. Sb3+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing SbTe6 pentagonal pyramids. There are a spread of Sb–Te bond distances ranging from 3.02–3.29 Å. Te2- is bonded in a 5-coordinate geometry to two equivalent Sm2+ and three equivalent Sb3+ atoms.

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 Sn(SbTe2)2 by Materials Project

SnSb2Te4 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three SnSb2Te4 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded to six equivalent Te2- atoms to form SnTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent SnTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sn–Te bond lengths are 3.17 Å. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent SnTe6 octahedra, edges with three equivalent SnTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.03 Å) and three longer (3.22 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sn2+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeSn3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb(SbTe2)2 by Materials Project

YbSb2Te4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent Te2- atoms. There are four shorter (3.15 Å) and four longer (3.57 Å) Yb–Te bond lengths. Sb3+ is bonded to six equivalent Te2- atoms to form edge-sharing SbTe6 octahedra. There are a spread of Sb–Te bond distances ranging from 2.99–3.34 Å. Te2- is bonded in a 1-coordinate geometry to two equivalent Yb2+ and three equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(SbTe2)3 by Materials Project

BiSbTe3Sb2Te3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three BiSbTe3 sheets oriented in the (0, 0, 1) direction and three Sb2Te3 sheets oriented in the (0, 0, 1) direction. In each BiSbTe3 sheet, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent BiTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.08 Å) and three longer (3.26 Å) Bi–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent BiTe6 octahedra, edges with three equivalent BiTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (3.03 Å) and three longer (3.19 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ atoms. In the third Te2- site, Te2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing TeBi3Sb3 octahedra. In each Sb2Te3 sheet, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.21 Å) Sb–Te bond lengths. In the second Sb3+ site, Sb3+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 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 six Sb3+ atoms to form edge-sharing TeSb6 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ 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↗