Materials Data on Cs4GeTe6 by Materials Project
Cs4GeTe6 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.85–4.36 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.29 Å. In the third Cs1+ site, Cs1+ is bonded to eight Te1- atoms to form distorted CsTe8 hexagonal bipyramids that share corners with two equivalent CsTe8 hexagonal bipyramids, corners with two equivalent GeTe4 tetrahedra, an edgeedge with one CsTe8 hexagonal bipyramid, and an edgeedge with one GeTe4 tetrahedra. There are a spread of Cs–Te bond distances ranging from 3.97–4.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Te1- atoms. There are a spread of Cs–Te bond distances ranging from 3.82–4.46 Å. Ge2+ is bonded to four Te1- atoms to form GeTe4 tetrahedra that share corners with two equivalent CsTe8 hexagonal bipyramids and an edgeedge with one CsTe8 hexagonal bipyramid. There are a spread of Ge–Te bond distances ranging from 2.58–2.68 Å. There are six inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 6-coordinate geometry to four Cs1+, one Ge2+, and one Te1- atom. The Te–Te bond length is 2.80 Å. In the second Te1- site, Te1- is bonded in a 8-coordinate geometry to six Cs1+ and two Te1- atoms. There are one shorter (2.78 Å) and one longer (3.71 Å) Te–Te bond lengths. In the third Te1- site, Te1- is bonded in a 7-coordinate geometry to five Cs1+ and two Te1- atoms. The Te–Te bond length is 3.60 Å. In the fourth Te1- site, Te1- is bonded in a 1-coordinate geometry to six Cs1+ and one Ge2+ atom. In the fifth Te1- site, Te1- is bonded in a 1-coordinate geometry to six Cs1+, one Ge2+, and one Te1- atom. In the sixth Te1- site, Te1- is bonded in a 6-coordinate geometry to four Cs1+, one Ge2+, and one Te1- 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:
- 1656358
- Report Number(s):
- mp-1200610
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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