Materials Data on BaAl2(GeO4)2 by Materials Project
BaAl2Ge2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.23 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four GeO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–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 four AlO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.75–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Al3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, 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:
- 1269213
- Report Number(s):
- mp-556178
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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