Materials Data on Ba3Ga2(Ge2O7)2 by Materials Project
Ba3Ga2Ge4O14 is Esseneite-like structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–2.98 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra. There is one shorter (1.78 Å) and three longer (1.90 Å) Ga–O bond length. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is two shorter (1.79 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ga3+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Ga3+ atom to form distorted corner-sharing OBa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ge4+ 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:
- 1267756
- Report Number(s):
- mp-554139
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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