Materials Data on Ga3NO3 by Materials Project

Abstract

Ga3NO3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.86 Å. There is one shorter (1.89 Å) and two longer (1.92 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.83 Å. There is two shorter (1.90 Å) and one longer (1.92 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.84 Å. There is one shorter (1.89 Å) and two longer (1.91 Å) Ga–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Ga3+ atoms.