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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ge(Te2As)2 by Materials Project

As2Te3(GeTe) is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three As2Te3(GeTe) 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 AsTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.97 Å. As2+ is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.85 Å) and three longer (3.03 Å) As–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 As2+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent As2+ atoms to form a mixture of corner and edge-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2Te5As2 by Materials Project

As2Ge2Te5 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one As2Ge2Te5 sheet oriented in the (0, 0, 1) direction. Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with nine equivalent GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.97 Å) and three longer (3.00 Å) Ge–Te bond lengths. As1+ is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.04 Å) As–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent As1+ atoms to form TeGe3As3 octahedra that share corners with three equivalent TeGe6 octahedra and edges with nine TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the third Te2- site, Te2- is bonded to six equivalent Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge5(Te4As)2 by Materials Project

Ge5(AsTe4)2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Ge5(AsTe4)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Te bond lengths are 2.99 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.97 Å) and three longer (3.02 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.98 Å) and three longer (3.00 Å) Ge–Te bond lengths. As2- is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.86 Å) and three longer (3.05 Å) As–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent As2- atoms to form a mixture of edge and corner-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Te2- site, Te2- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded to six Ge4+ atoms to form TeGe6 octahedra that share corners with six TeGe3As3 octahedra and edges with twelve TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent As2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3(Te3As)2 by Materials Project

Ge3(AsTe3)2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ge3(AsTe3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six equivalent Te1- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.98 Å. In the second Ge4+ site, Ge4+ is bonded to six Te1- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are three shorter (2.94 Å) and three longer (3.03 Å) Ge–Te bond lengths. As3- is bonded to six Te1- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.84 Å) and three longer (3.07 Å) As–Te bond lengths. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded to three equivalent Ge4+ and three equivalent As3- atoms to form TeGe3As3 octahedra that share corners with three equivalent TeGe6 octahedra and edges with nine TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Te1- site, Te1- is bonded in a 3-coordinate geometry to three equivalent As3- atoms. In the third Te1- site, Te1- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge4Te7As2 by Materials Project

Ge4As2Te7 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ge4As2Te7 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with three equivalent AsTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.94 Å) and three longer (3.05 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.97 Å) and three longer (3.00 Å) Ge–Te bond lengths. As1- is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.84 Å) and three longer (3.08 Å) As–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 As1- atoms. In the second Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent As1- atoms to form a mixture of edge and corner-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Te2- site, Te2- is bonded to six equivalent Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth Te2- site, Te2- is bonded to six Ge4+ atoms to form a mixture of edge and corner-sharing TeGe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeTe7As4 by Materials Project

As2Te3(GeTe)As2Te3 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one As2Te3 sheet oriented in the (0, 0, 1) direction and one As2Te3(GeTe) sheet oriented in the (0, 0, 1) direction. In the As2Te3 sheet, As1+ is bonded to six Te+1.14- atoms to form a mixture of edge and corner-sharing AsTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.86 Å) and three longer (3.01 Å) As–Te bond lengths. There are two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the second Te+1.14- site, Te+1.14- is bonded to six equivalent As1+ atoms to form edge-sharing TeAs6 octahedra. In the As2Te3(GeTe) sheet, Ge4+ is bonded to six equivalent Te+1.14- atoms to form GeTe6 octahedra that share corners with six equivalent AsTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.97 Å. As1+ is bonded to six Te+1.14- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.85 Å) and three longer (3.03 Å) As–Te bond lengths. There are two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the second Te+1.14- site, Te+1.14- is bonded to three equivalent Ge4+ and three equivalent As1+ atoms to form a mixture of edge and corner-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗