Materials Data on Ba(GaSe2)2 by Materials Project
BaGa2Se4 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.42 Å) and four longer (3.45 Å) Ba–Se bond lengths. Ga3+ is bonded to four Se2- atoms to form edge-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.44–2.47 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ga3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Ga2 trigonal pyramids.
- 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:
- 1307743
- Report Number(s):
- mp-7841
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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