Materials Data on Ba3(GaN2)2 by Materials Project
Ba3(GaN2)2 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.84–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ba–N bond distances ranging from 2.66–2.92 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form edge-sharing GaN4 tetrahedra. There are two shorter (2.03 Å) and two longer (2.07 Å) Ga–N bond lengths. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form edge-sharing GaN4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.03 Å) Ga–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ba2+ and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ba2+ and two Ga3+ atoms.
- 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:
- 1193037
- Report Number(s):
- mp-18297
- Country of Publication:
- United States
- Language:
- English
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