Materials Data on Ga3NO3 by Materials Project

Abstract

Ga3NO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.87 Å. There is one shorter (1.92 Å) and one longer (1.96 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 1.86 Å. There are a spread of Ga–O bond distances ranging from 1.90–1.95 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.91 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.90 Å. In the sixth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.87–1.95 Å. In the seventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.87 Å. There is one shorter (1.91 Å) and one longer (1.95 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form corner-sharing GaNO3 tetrahedra. The Ga–N bond length is 1.82 Å. There is two shorter (1.90 Å) and one longer (1.95 Å) Ga–O bond length. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. In the tenth 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 are a spread of Ga–O bond distances ranging from 1.89–1.92 Å. In the eleventh 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 are a spread of Ga–O bond distances ranging from 1.90–1.92 Å. In the twelfth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.85 Å) and one longer (1.87 Å) Ga–N bond length. There is one shorter (1.95 Å) and one longer (1.96 Å) Ga–O bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. There are twelve 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 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 Ga3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.