Materials Data on Ba3Ga4O9 by Materials Project
Ba3Ga4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three 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 2.64–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.54–2.80 Å. There are four inequivalent Ga3+ sites. In the first 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 1.87–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.87 Å) and two longer (1.88 Å) Ga–O bond length. In the third 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 1.83–1.91 Å. In the fourth 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 1.83–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two Ga3+ atoms to form distorted OBa2Ga2 trigonal pyramids that share corners with two equivalent OBa3Ga tetrahedra, corners with three equivalent OBa2Ga2 trigonal pyramids, and an edgeedge with one OBa2Ga2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded to three Ba2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing OBa3Ga tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded to two Ba2+ and two Ga3+ atoms to form distorted OBa2Ga2 trigonal pyramids that share corners with three equivalent OBa2Ga2 trigonal pyramids and an edgeedge with one OBa3Ga tetrahedra.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1300322
- Report Number(s):
- mp-771132
- Country of Publication:
- United States
- Language:
- English
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