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DOE OSTI2020

Materials Data on ZnGa3N3O by Materials Project

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 one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with four ZnN3O tetrahedra and corners with eight GaN2O2 tetrahedra. The Zn–N bond length is 1.93 Å. There are a spread of Zn–O bond distances ranging from 1.98–2.24 Å. In the second Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaN3O tetrahedra. There is two shorter (1.97 Å) and one longer (1.99 Å) Zn–N bond length. The Zn–O bond length is 2.28 Å. In the third Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaN2O2 tetrahedra. There is one shorter (1.93 Å) and one longer (1.96 Å) Zn–N bond length. There are one shorter (1.99 Å) and one longer (2.26 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with four ZnNO3 tetrahedra and corners with eight GaN2O2 tetrahedra. There is two shorter (1.98 Å) and one longer (2.00 Å) Zn–N bond length. The Zn–O bond length is 2.24 Å. There are twelve inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.97 Å) Ga–N bond length. Both Ga–O bond lengths are 2.00 Å. In the second Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnNO3 tetrahedra and corners with seven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.88–2.01 Å. The Ga–O bond length is 1.96 Å. In the third Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN2O2 tetrahedra. There is one shorter (1.92 Å) and one longer (2.00 Å) Ga–N bond length. There is one shorter (1.89 Å) and one longer (1.94 Å) Ga–O bond length. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share a cornercorner with one ZnN2O2 tetrahedra and corners with eleven GaN2O2 tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 2.02 Å. In the fifth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share a cornercorner with one ZnNO3 tetrahedra and corners with eleven GaN2O2 tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with five ZnN3O tetrahedra and corners with seven GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.02 Å. In the seventh Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two ZnN3O tetrahedra and corners with ten GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.02 Å. In the eighth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one ZnN3O tetrahedra and corners with eleven GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.92–2.01 Å. In the ninth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one ZnN3O tetrahedra and corners with eleven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–2.01 Å. In the tenth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two ZnN3O tetrahedra and corners with ten GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.90–2.02 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.96 Å) Ga–N bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) Ga–O bond lengths. In the twelfth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.92–1.98 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with six NGa4 tetrahedra and corners with six OZn3Ga tetrahedra. In the second N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with six NZnGa3 tetrahedra and corners with six OZn3Ga tetrahedra. In the third N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with two OZn3Ga tetrahedra and corners with ten NZnGa3 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with two OZn3Ga tetrahedra and corners with ten NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NGa4 tetrahedra. In the seventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZnGa3 tetrahedra. In the eighth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share a cornercorner with one OZn3Ga tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the ninth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NGa4 tetrahedra. In the tenth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with five OZnGa3 tetrahedra and corners with seven NGa4 tetrahedra. In the eleventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share a cornercorner with one OZnGa3 tetrahedra and corners with eleven NGa4 tetrahedra. In the twelfth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share a cornercorner with one OZnGa3 tetrahedra and corners with eleven NGa4 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 four OZnGa3 tetrahedra and corners with eight NGa4 tetrahedra. In the second O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with three OZn3Ga tetrahedra and corners with nine NGa4 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with four OZn3Ga tetrahedra and corners with eight NGa4 tetrahedra. In the fourth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZn3Ga tetrahedra and corners with nine NGa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGa3N3O by Materials Project

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 four ZnNO3 tetrahedra and corners with eight GaN3O tetrahedra. Both Zn–N bond lengths are 1.95 Å. There are one shorter (2.04 Å) and one longer (2.23 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 two ZnN2O2 tetrahedra and corners with ten GaN3O tetrahedra. The Zn–N bond length is 1.98 Å. There are a spread of Zn–O bond distances ranging from 2.02–2.11 Å. 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 one shorter (2.01 Å) and two longer (2.02 Å) Zn–N bond lengths. The Zn–O bond length is 2.15 Å. In the fourth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaN3O tetrahedra. There is two shorter (1.96 Å) and one longer (1.98 Å) Zn–N bond length. The Zn–O bond length is 2.25 Å. 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 six ZnN2O2 tetrahedra and corners with six GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.90–1.99 Å. 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 five ZnN2O2 tetrahedra and corners with seven GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.89–2.02 Å. The Ga–O bond length is 1.96 Å. In the third Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaN3O tetrahedra. There are a spread of Ga–N bond distances ranging from 1.93–1.97 Å. The Ga–O bond length is 1.96 Å. In the fourth 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 1.93–1.97 Å. The Ga–O bond length is 1.96 Å. In the fifth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 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 1.95–2.01 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN3O tetrahedra. There is one shorter (1.90 Å) and two longer (1.99 Å) Ga–N bond length. The Ga–O bond length is 2.04 Å. In the seventh Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 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 1.95–2.00 Å. In the eighth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share a cornercorner with one ZnN3O tetrahedra and corners with eleven GaN3O tetrahedra. There is one shorter (1.91 Å) and three longer (2.00 Å) Ga–N bond length. In the ninth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share a cornercorner with one ZnNO3 tetrahedra and corners with eleven GaN3O tetrahedra. There is one shorter (1.92 Å) and two longer (1.98 Å) Ga–N bond length. The Ga–O bond length is 2.03 Å. In the tenth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with two ZnNO3 tetrahedra and corners with ten GaN3O tetrahedra. There is one shorter (1.90 Å) and two longer (1.99 Å) Ga–N bond length. The Ga–O bond length is 2.05 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with four ZnN2O2 tetrahedra and corners with eight GaN3O tetrahedra. There is one shorter (1.94 Å) and one longer (1.96 Å) Ga–N bond length. There is one shorter (1.93 Å) and one longer (1.94 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 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 1.94–2.01 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the second N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the third N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZnGa3 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share a cornercorner with one OZn2Ga2 tetrahedra and corners with eleven NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with two OZnGa3 tetrahedra and corners with ten NZn2Ga2 tetrahedra. In the seventh N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 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 a cornercorner with one OZnGa3 tetrahedra and corners with eleven NZn2Ga2 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 NZn2Ga2 tetrahedra. In the tenth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with five OZn2Ga2 tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the eleventh 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 twelfth 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. 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 corners with two OZn2Ga2 tetrahedra and corners with ten NZnGa3 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZnGa3 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the third O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four OZnGa3 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the fourth 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 NZn2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGa3N3O by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGaNO by Materials Project

ZnGaNO is Stannite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Zn2+ is bonded to two equivalent N3- and two equivalent O2- atoms to form ZnN2O2 tetrahedra that share corners with four equivalent ZnN2O2 tetrahedra and corners with eight equivalent GaN2O2 tetrahedra. Both Zn–N bond lengths are 1.98 Å. There are one shorter (2.08 Å) and one longer (2.12 Å) Zn–O bond lengths. Ga3+ is bonded to two equivalent N3- and two equivalent O2- atoms to form GaN2O2 tetrahedra that share corners with four equivalent GaN2O2 tetrahedra and corners with eight equivalent ZnN2O2 tetrahedra. Both Ga–N bond lengths are 1.91 Å. Both Ga–O bond lengths are 1.99 Å. N3- is bonded to two equivalent Zn2+ and two equivalent Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four equivalent NZn2Ga2 tetrahedra and corners with eight equivalent OZn2Ga2 tetrahedra. O2- is bonded to two equivalent Zn2+ and two equivalent Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four equivalent OZn2Ga2 tetrahedra and corners with eight equivalent NZn2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGaNO by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnGaNO by Materials Project

ZnGaNO is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first 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 1.95 Å. There are a spread of Zn–O bond distances ranging from 1.96–2.19 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GaNO3 tetrahedra and corners with eight ZnNO3 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.17 Å. In the third Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with five GaN2O2 tetrahedra and corners with seven ZnNO3 tetrahedra. There is one shorter (1.95 Å) and one longer (1.98 Å) Zn–N bond length. There are one shorter (2.04 Å) and one longer (2.21 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaNO3 tetrahedra. The Zn–N bond length is 1.94 Å. There are a spread of Zn–O bond distances ranging from 1.95–2.22 Å. In the fifth Zn2+ site, Zn2+ is bonded to one N3- and three O2- atoms to form ZnNO3 tetrahedra that share corners with three ZnNO3 tetrahedra and corners with nine GaNO3 tetrahedra. The Zn–N bond length is 2.01 Å. There are a spread of Zn–O bond distances ranging from 2.01–2.09 Å. In the sixth Zn2+ site, Zn2+ is bonded to three N3- and one O2- atom to form ZnN3O tetrahedra that share corners with six ZnO4 tetrahedra and corners with six GaN2O2 tetrahedra. There is one shorter (1.96 Å) and two longer (1.98 Å) Zn–N bond length. The Zn–O bond length is 2.22 Å. In the seventh Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with three ZnN2O2 tetrahedra and corners with nine GaNO3 tetrahedra. There are one shorter (2.03 Å) and one longer (2.04 Å) Zn–N bond lengths. There are one shorter (2.02 Å) and one longer (2.12 Å) Zn–O bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to two N3- and two O2- atoms to form ZnN2O2 tetrahedra that share corners with four GaN4 tetrahedra and corners with eight ZnNO3 tetrahedra. There is one shorter (1.96 Å) and one longer (1.99 Å) Zn–N bond length. There are one shorter (2.06 Å) and one longer (2.15 Å) Zn–O bond lengths. There are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to one N3- and three O2- atoms to form GaNO3 tetrahedra that share corners with six ZnNO3 tetrahedra and corners with six GaN2O2 tetrahedra. The Ga–N bond length is 1.88 Å. There is two shorter (1.96 Å) and one longer (2.01 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.97 Å) Ga–N bond length. There is one shorter (1.91 Å) and one longer (1.92 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with four ZnO4 tetrahedra and corners with eight GaNO3 tetrahedra. There is one shorter (1.91 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.98 Å) and one longer (2.02 Å) Ga–O bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with five ZnN2O2 tetrahedra and corners with seven GaN2O2 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.89–2.02 Å. The Ga–O bond length is 2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with four ZnN3O tetrahedra and corners with eight GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.91–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with six ZnN2O2 tetrahedra and corners with six GaNO3 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.88–2.03 Å. The Ga–O bond length is 2.03 Å. In the seventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form GaN2O2 tetrahedra that share corners with five ZnNO3 tetrahedra and corners with seven GaNO3 tetrahedra. There is one shorter (1.89 Å) and one longer (1.94 Å) Ga–N bond length. There are one shorter (1.99 Å) and one longer (2.04 Å) Ga–O bond lengths. In the eighth Ga3+ site, Ga3+ is bonded to three N3- and one O2- atom to form GaN3O tetrahedra that share corners with three GaN2O2 tetrahedra and corners with nine ZnNO3 tetrahedra. There is two shorter (1.92 Å) and one longer (1.97 Å) Ga–N bond length. The Ga–O bond length is 1.96 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn4 tetrahedra. In the second N3- site, N3- is bonded to three Zn2+ and one Ga3+ atom to form NZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the third N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the fourth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with six NZn3Ga tetrahedra and corners with six OZn2Ga2 tetrahedra. In the fifth N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with five OZn3Ga tetrahedra and corners with seven NZn2Ga2 tetrahedra. In the sixth N3- site, N3- is bonded to two Zn2+ and two Ga3+ atoms to form NZn2Ga2 tetrahedra that share corners with four OZn4 tetrahedra and corners with eight NZn2Ga2 tetrahedra. In the seventh N3- site, N3- is bonded to one Zn2+ and three Ga3+ atoms to form NZnGa3 tetrahedra that share corners with three NZn2Ga2 tetrahedra and corners with nine OZn2Ga2 tetrahedra. In the eighth N3- site, N3- is bonded to four Ga3+ atoms to form NGa4 tetrahedra that share corners with four OZn2Ga2 tetrahedra and corners with eight NZn3Ga tetrahedra. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with four NZn2Ga2 tetrahedra and corners with eight OZn2Ga2 tetrahedra. In the second O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with four NZnGa3 tetrahedra and corners with eight OZn4 tetrahedra. In the third O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with three OZn4 tetrahedra and corners with nine NZn2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three Ga3+ atoms to form OZnGa3 tetrahedra that share corners with six NZn2Ga2 tetrahedra and corners with six OZn4 tetrahedra. In the sixth O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with three OZn2Ga2 tetrahedra and corners with nine NZn3Ga tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two Ga3+ atoms to form OZn2Ga2 tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one Ga3+ atom to form OZn3Ga tetrahedra that share corners with five NZn2Ga2 tetrahedra and corners with seven OZn4 tetrahedra.

36 MATERIALS SCIENCE↗