Materials Data on La2GaN3 by Materials Project
La2GaN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.44–2.80 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.48–2.74 Å. Ga3+ is bonded to four N3- atoms to form corner-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four La3+ and one Ga3+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four La3+ and two equivalent Ga3+ atoms. In the third N3- site, N3- is bonded to four La3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing NLa4Ga2 octahedra. In the fourth N3- site, N3- is bonded to four La3+ and one Ga3+ atom to form distorted NLa4Ga trigonal bipyramids that share corners with three equivalent NLa4Ga2 octahedra, an edgeedge with one NLa4Ga2 octahedra, and edges with two equivalent NLa4Ga trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–57°.
- 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:
- 1274191
- Report Number(s):
- mp-568036
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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