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DOE OSTI2020

Materials Data on GaN5O14 by Materials Project

Ga(NO3)4NO2 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two Ga(NO3)4 clusters. In each Ga(NO3)4 cluster, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.92–2.31 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.35 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ga3+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ga3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaN5O14 by Materials Project

Ga(NO3)4NO2 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two Ga(NO3)4 clusters. In each Ga(NO3)4 cluster, Ga3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ga–O bond lengths are 1.90 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.36 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two equivalent N3- and four equivalent O2- atoms to form GaN2O4 octahedra that share corners with six equivalent GaNO3 tetrahedra and edges with six GaN2O4 octahedra. Both Ga–N bond lengths are 1.96 Å. All Ga–O bond lengths are 2.10 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent GaNO3 tetrahedra and edges with six equivalent GaN2O4 octahedra. All Ga–O bond lengths are 2.02 Å. In the third Ga3+ site, Ga3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. The Ga–N bond length is 1.92 Å. All Ga–O bond lengths are 1.93 Å. N3- is bonded to four Ga3+ atoms to form distorted corner-sharing NGa4 tetrahedra. O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ga3+ is bonded to one N3- and three equivalent O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. All Ga–O bond lengths are 1.91 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms. O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗