Materials Data on Ba2Ge(TeSe)2 by Materials Project
Ba2Ge(TeSe)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.59–3.83 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.83 Å. There are two shorter (3.39 Å) and two longer (3.48 Å) Ba–Se bond lengths. Ge4+ is bonded in a tetrahedral geometry to two Te2- and two equivalent Se2- atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Te bond lengths. Both Ge–Se bond lengths are 2.39 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom.
- 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:
- 1275915
- Report Number(s):
- mp-570803
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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