Materials Data on Ba2Ga6O11 by Materials Project
Ba2Ga6O11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.31 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There are two shorter (1.97 Å) and four longer (2.03 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with eight equivalent GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are four shorter (2.00 Å) and two longer (2.11 Å) Ga–O bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with five GaO6 octahedra and corners with two GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ga–O bond distances ranging from 1.84–1.91 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ba2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OBaGa3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and three Ga3+ atoms to form distorted corner-sharing OBaGa3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ga3+ 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:
- 1305581
- Report Number(s):
- mp-778485
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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