Materials Data on Ba2Ge2Se5 by Materials Project
Ba2Ge2Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.40–3.61 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.48–3.27 Å. In the second Ge3+ site, Ge3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.36–2.40 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Ge square pyramids. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the third Se2- site, Se2- is bonded to four equivalent Ba2+ and one Ge3+ atom to form a mixture of distorted face, edge, and corner-sharing SeBa4Ge square pyramids. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Ge3+ atoms.
- 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:
- 1193063
- Report Number(s):
- mp-18335
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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