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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1265039
- Report Number(s):
- mp-541312
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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