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Materials Data on Sr3(GaN2)2 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1192248· OSTI ID:1192248
Sr3Ga2N4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with six equivalent GaN4 tetrahedra, edges with two equivalent SrN6 octahedra, and edges with three equivalent GaN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.71–2.93 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 2.51–2.79 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form distorted GaN4 tetrahedra that share corners with six equivalent SrN6 octahedra and edges with two equivalent GaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–78°. There are two shorter (2.01 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 GaN4 tetrahedra that share edges with three equivalent SrN6 octahedra and edges with two equivalent GaN4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 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 Sr2+ and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ 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:
1192248
Report Number(s):
mp-16945
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Ga-N-Sr
Sr3(GaN2)2
crystal structure