Materials Data on ZnGa3N3O by Materials Project

Abstract

ZnGa3N3O is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with two ZnN2O2 tetrahedra and corners with ten GaN3O tetrahedra. Both Zn–N bond lengths are 2.00 Å. There are one shorter (2.05 Å) and one longer (2.11 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with two ZnN2O2 tetrahedra and corners with ten GaN3O tetrahedra. There is one shorter (1.99 Å) and one longer (2.00 Å) Zn–N bond length. There are one shorter (2.07 Å) and one longer (2.11 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share a cornercorner with one ZnN2O2 tetrahedra and corners with eleven GaN3O tetrahedra. There are two shorter (2.00 Å) and one longer (2.01 Å) Zn–N bond lengths. The Zn–O bond length is 2.14 Å. In the fourth Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share a cornercorner with one ZnN2O2 tetrahedra and corners with eleven GaN4 tetrahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Zn–N bond length. There are one shorter (2.06 Å) and one longer (2.14 Å) Zn–O bond lengths. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There is two shorter (1.94 Å) and one longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 1.97 Å. In the second Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.98 Å. The Ga–O bond length is 1.96 Å. In the third Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–1.99 Å. In the fourth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There is three shorter (1.95 Å) and one longer (1.99 Å) Ga–N bond length. In the fifth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There is one shorter (1.93 Å) and two longer (1.97 Å) Ga–N bond length. The Ga–O bond length is 1.97 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnN3O tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.96 Å. The Ga–O bond length is 2.02 Å. In the seventh Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–1.98 Å. The Ga–O bond length is 1.97 Å. In the eighth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. All Ga–N bond lengths are 1.94 Å. The Ga–O bond length is 2.02 Å. In the ninth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with three ZnN3O tetrahedra and corners with nine GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.94–2.00 Å. In the tenth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.99 Å. The Ga–O bond length is 1.98 Å. In the eleventh Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There is two shorter (1.94 Å) and one longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 1.98 Å. In the twelfth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There is two shorter (1.94 Å) and one longer (1.95 Å) Ga–N bond length. The Ga–O bond length is 2.03 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the second N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the third N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZnGa3 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the fifth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. In the sixth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the seventh N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZnGa3 tetrahedra. In the eighth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. In the ninth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZnGa3 tetrahedra. In the tenth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZnGa3 tetrahedra. In the eleventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZnGa3 tetrahedra. In the twelfth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZnGa3 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZnGa3 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZnGa3 tetrahedra. In the third O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZnGa3 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with two OZn2Ga2 tetrahedra and corners with ten NZnGa3 tetrahedra.