Materials Data on Sr3Ga3N5 by Materials Project
Sr3Ga3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.12 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.96–2.09 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.03 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.06 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to three Sr2+ and three Ga3+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms. In the fifth N3- site, N3- is bonded to four Sr2+ and two equivalent Ga3+ atoms to form edge-sharing NSr4Ga2 octahedra.
- 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:
- 1276030
- Report Number(s):
- mp-570971
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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