Materials Data on ZnGaNO by Materials Project

Abstract

ZnGaNO is Stannite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnNO3 tetrahedra and corners with nine GaN2O2 tetrahedra. There are one shorter (2.02 Å) and three longer (2.05 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with five GaNO3 tetrahedra and corners with seven ZnO4 tetrahedra. The Zn–N bond length is 1.91 Å. There are two shorter (2.00 Å) and one longer (2.18 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to two equivalent N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with five GaNO3 tetrahedra and corners with seven ZnNO3 tetrahedra. Both Zn–N bond lengths are 1.98 Å. There are one shorter (1.99 Å) and one longer (2.20 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to three equivalent N3- and one O2- atom to form ZnN3O tetrahedra that share corners with three equivalent ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. All Zn–N bond lengths are 2.06 Å. The Zn–O bond length is 2.02 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three equivalent O2- atoms to form GaNO3 tetrahedra that share corners with three equivalent GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. The Ga–N bond length is 1.99 Å. All Ga–O bond lengths are 1.89 Å. In the second Ga3+ site, Ga3+ is bonded to two N3- and two equivalent O2- atoms to form GaN2O2 tetrahedra that share corners with five ZnO4 tetrahedra and corners with seven GaNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (2.00 Å) Ga–N bond length. Both Ga–O bond lengths are 1.98 Å. In the third Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnO4 tetrahedra and corners with seven GaN2O2 tetrahedra. There is one shorter (1.89 Å) and two longer (1.97 Å) Ga–N bond length. The Ga–O bond length is 2.08 Å. In the fourth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three equivalent GaN3O tetrahedra and corners with nine ZnN2O2 tetrahedra. There is three shorter (1.94 Å) and one longer (1.97 Å) Ga–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Zn2+ and one Ga3+ atom to form NZn3Ga tetrahedra that share corners with three equivalent NZn2Ga2 tetrahedra and corners with nine OZn3Ga tetrahedra. In the second N3- site, N3- is bonded to two equivalent Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn3Ga tetrahedra. In the third N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with five OZn2Ga2 tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the fourth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three equivalent NZnGa3 tetrahedra and corners with nine OZn3Ga tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with five NZn3Ga tetrahedra and corners with seven OZn3Ga tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two equivalent Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with five NZn3Ga tetrahedra and corners with seven OZn3Ga tetrahedra. In the third O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with three equivalent OZn3Ga tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form OZnGa3 tetrahedra that share corners with three equivalent OZn2Ga2 tetrahedra and corners with nine NZnGa3 tetrahedra.