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DOE OSTI2020

Materials Data on ZrGa6(FeCo)3 by Materials Project

ZrGa6(FeCo)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zr is bonded to four Fe, six Co, and eight Ga atoms to form distorted ZrGa8Fe4Co6 hexagonal bipyramids that share corners with six equivalent ZrGa8Fe4Co6 hexagonal bipyramids, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with eight CoZr2Ga6Fe3Co cuboctahedra, faces with twelve FeGa6Co4 cuboctahedra, and faces with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are two shorter (3.23 Å) and two longer (3.25 Å) Zr–Fe bond lengths. There are a spread of Zr–Co bond distances ranging from 3.19–3.25 Å. There are a spread of Zr–Ga bond distances ranging from 2.80–2.94 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Co and six Ga atoms to form distorted FeGa6Co4 cuboctahedra that share corners with four equivalent CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent CoZr2Ga6Fe3Co cuboctahedra, edges with four FeZr2Ga6Fe2Co2 cuboctahedra, faces with four CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are two shorter (2.48 Å) and two longer (2.49 Å) Fe–Co bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.50–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted FeZr2Ga6Fe2Co2 cuboctahedra that share corners with six CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with two equivalent FeZr2Ga6Fe2Co2 cuboctahedra, faces with six CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.49 Å. Both Fe–Co bond lengths are 2.46 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. In the third Fe site, Fe is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted FeZr2Ga6Fe2Co2 cuboctahedra that share corners with six CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with two equivalent FeZr2Ga6Fe2Co2 cuboctahedra, faces with six CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. Both Fe–Co bond lengths are 2.48 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Zr, three Fe, one Co, and six Ga atoms to form distorted CoZr2Ga6Fe3Co cuboctahedra that share corners with six FeGa6Co4 cuboctahedra, corners with eight CoZr2Ga6Fe3Co cuboctahedra, edges with three FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, an edgeedge with one ZrGa8Fe4Co6 hexagonal bipyramid, faces with three CoZr2Ga6Fe3Co cuboctahedra, faces with five FeGa6Co4 cuboctahedra, and faces with three equivalent ZrGa8Fe4Co6 hexagonal bipyramids. The Co–Co bond length is 2.54 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.62 Å. In the second Co site, Co is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted CoZr2Ga6Fe2Co2 cuboctahedra that share corners with four FeZr2Ga6Fe2Co2 cuboctahedra, corners with eight CoZr2Ga6Fe3Co cuboctahedra, edges with two equivalent CoZr2Ga6Fe3Co cuboctahedra, edges with four FeZr2Ga6Fe2Co2 cuboctahedra, edges with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids, faces with four equivalent CoZr2Ga6Fe3Co cuboctahedra, faces with six FeGa6Co4 cuboctahedra, and faces with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are a spread of Co–Ga bond distances ranging from 2.50–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Zr, three Fe, and three Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Zr, three Fe, three Co, and one Ga atom. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Zr, three Fe, and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ga10Pd by Materials Project

Ce2PdGa10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to sixteen Ga atoms. There are a spread of Ce–Ga bond distances ranging from 3.27–3.54 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pd–Ga bond lengths are 2.60 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. There are one shorter (2.41 Å) and four longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce and five Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. In the fourth Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ce, two equivalent Pd, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga9Ni13 by Materials Project

Ni13Ga9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to five Ni and six Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.70 Å. There are a spread of Ni–Ga bond distances ranging from 2.38–2.53 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.65 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.63 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to six Ni and seven Ga atoms. The Ni–Ni bond length is 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.96 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. Both Ni–Ni bond lengths are 2.49 Å. There are a spread of Ni–Ga bond distances ranging from 2.44–2.54 Å. In the fifth Ni site, Ni is bonded to six Ni and six Ga atoms to form face-sharing NiGa6Ni6 cuboctahedra. There are four shorter (2.50 Å) and two longer (2.61 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to six Ni and six Ga atoms to form a mixture of face and corner-sharing NiGa6Ni6 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.60 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ni atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to eight Ni atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Ni atoms. In the fourth Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Ni13Ge6 by Materials Project

Ga3Ge6Ni13 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, one Ga, and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.68 Å. The Ni–Ga bond length is 2.51 Å. There are a spread of Ni–Ge bond distances ranging from 2.39–2.64 Å. In the second Ni site, Ni is bonded to six Ni, two equivalent Ga, and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiGa2Ni6Ge4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.66 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.49 Å. There are two shorter (2.43 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 11-coordinate geometry to five Ni, three Ga, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.65 Å. There are a spread of Ni–Ga bond distances ranging from 2.48–2.59 Å. There are a spread of Ni–Ge bond distances ranging from 2.34–2.47 Å. In the fourth Ni site, Ni is bonded to six Ni, two equivalent Ga, and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiGa2Ni6Ge4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.69 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.49 Å. There are two shorter (2.44 Å) and two longer (2.54 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded to six Ni, two equivalent Ga, and four Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiGa2Ni6Ge4 cuboctahedra. Both Ni–Ga bond lengths are 2.50 Å. There are two shorter (2.51 Å) and two longer (2.62 Å) Ni–Ge bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to six Ni, two Ga, and five Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.65 Å. There are one shorter (2.50 Å) and one longer (2.94 Å) Ni–Ga bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.45–2.86 Å. In the seventh Ni site, Ni is bonded to six Ni, one Ga, and five Ge atoms to form a mixture of distorted edge, corner, and face-sharing NiGaNi6Ge5 cuboctahedra. There are one shorter (2.61 Å) and one longer (2.62 Å) Ni–Ni bond lengths. The Ni–Ga bond length is 2.52 Å. There are a spread of Ni–Ge bond distances ranging from 2.49–2.65 Å. In the eighth Ni site, Ni is bonded in a 6-coordinate geometry to five Ni, two Ga, and four Ge atoms. There are one shorter (2.48 Å) and one longer (2.50 Å) Ni–Ga bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.59 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to eight Ni atoms. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to nine Ni atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm3Ga5 by Materials Project

Tm3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.82–3.26 Å. In the second Tm site, Tm is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.94–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.88 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Tm and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–3.01 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Tm and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga5Pd13 by Materials Project

Pd13Ga5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four Ga atoms. There are two shorter (2.56 Å) and two longer (2.77 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 5-coordinate geometry to one Pd and five Ga atoms. The Pd–Pd bond length is 2.77 Å. There are a spread of Pd–Ga bond distances ranging from 2.63–2.93 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Pd and four Ga atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–2.87 Å. There are a spread of Pd–Ga bond distances ranging from 2.61–2.70 Å. In the fourth Pd site, Pd is bonded to ten Pd and two equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing PdGa2Pd10 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.79–2.84 Å. Both Pd–Ga bond lengths are 2.73 Å. In the fifth Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Pd and four Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.54–2.98 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to three Ga atoms. There are two shorter (2.58 Å) and one longer (2.71 Å) Pd–Ga bond lengths. In the seventh Pd site, Pd is bonded in a 2-coordinate geometry to four Ga atoms. There are two shorter (2.56 Å) and two longer (2.91 Å) Pd–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Pd atoms.

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 Ga3NO3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

Ga3NO3 is Spinel-like structured and 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 two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaN2O4 octahedra. Both Ga–N bond lengths are 1.98 Å. There are a spread of Ga–O bond distances ranging from 2.09–2.11 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.89 Å) and one longer (1.90 Å) Ga–O bond length. In the third Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaN2O4 octahedra. Both Ga–N bond lengths are 1.99 Å. There are a spread of Ga–O bond distances ranging from 2.08–2.10 Å. In the fourth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.07 Å. In the fifth Ga3+ site, Ga3+ is bonded to one N3- and five O2- atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.08 Å. In the sixth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.89 Å) and one longer (1.90 Å) Ga–O bond length. In the seventh Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaO6 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.07–2.13 Å. In the eighth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaN2O4 octahedra. Both Ga–N bond lengths are 1.99 Å. There are a spread of Ga–O bond distances ranging from 2.08–2.10 Å. In the ninth Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There is one shorter (1.94 Å) and one longer (1.96 Å) Ga–N bond length. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–O bond length. In the tenth Ga3+ site, Ga3+ is bonded to two N3- and four O2- atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaO6 octahedra. Both Ga–N bond lengths are 1.98 Å. There are a spread of Ga–O bond distances ranging from 2.06–2.13 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There is one shorter (1.94 Å) and one longer (1.96 Å) Ga–N bond length. Both Ga–O bond lengths are 1.98 Å. In the twelfth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaN2O4 octahedra. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ga3+ atoms to form distorted corner-sharing NGa4 tetrahedra. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the third N3- site, N3- is bonded to four Ga3+ atoms to form distorted corner-sharing NGa4 tetrahedra. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

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 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 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 1.85 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.93 Å. 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 1.81 Å. There is one shorter (1.89 Å) and two longer (1.92 Å) Ga–O bond length. In the fourth 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 1.89–1.97 Å. In the fifth 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 (1.93 Å) Ga–O bond length. In the sixth 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 1.85–1.91 Å. In the seventh 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 1.86–1.92 Å. 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 1.84 Å. There is one shorter (1.89 Å) and two longer (1.92 Å) Ga–O bond length. In the ninth 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 (1.86 Å) Ga–N bond length. There is one shorter (1.94 Å) and one longer (1.97 Å) Ga–O bond length. 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 1.84 Å. There are a spread of Ga–O bond distances ranging from 1.89–1.96 Å. In the eleventh Ga3+ site, Ga3+ is bonded to two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. Both Ga–N bond lengths are 1.86 Å. There is one shorter (1.93 Å) and one longer (1.97 Å) Ga–O bond length. In the twelfth 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. Both Ga–O bond lengths are 1.92 Å. 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 planar 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 non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErMnGa by Materials Project

ErMnGa crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.91–3.23 Å. There are a spread of Er–Ga bond distances ranging from 2.91–3.34 Å. In the second Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.88–3.09 Å. There are a spread of Er–Ga bond distances ranging from 3.02–3.32 Å. In the third Er site, Er is bonded in a 11-coordinate geometry to six Mn and five Ga atoms. There are a spread of Er–Mn bond distances ranging from 2.92–3.18 Å. There are a spread of Er–Ga bond distances ranging from 2.94–3.22 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 9-coordinate geometry to six Er, one Mn, and two equivalent Ga atoms. The Mn–Mn bond length is 2.76 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded to six Er, two equivalent Mn, and four Ga atoms to form distorted face-sharing MnEr6Mn2Ga4 cuboctahedra. There are two shorter (2.64 Å) and two longer (3.02 Å) Mn–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Er, two equivalent Mn, and four equivalent Ga atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six Er, three Mn, and three Ga atoms. The Ga–Ga bond length is 3.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3Ga5 by Materials Project

Sc3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.70–3.13 Å. In the second Sc site, Sc is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.82–3.20 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.83 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Sc and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.88 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Ga5 by Materials Project

Dy3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.86–3.28 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Dy–Ga bond distances ranging from 2.98–3.32 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.67–2.89 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Dy and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.06 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Dy and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ga5 by Materials Project

Ho3Ga5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.84–3.28 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Ho–Ga bond distances ranging from 2.97–3.30 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–2.88 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to five Ho and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.05 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Ho and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3NO3 by Materials Project

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 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.86–1.92 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 (1.95 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 1.87 Å. There is one shorter (1.89 Å) and two longer (1.94 Å) Ga–O bond length. 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 1.85–1.90 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 1.84–1.91 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 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.86–1.97 Å. In the seventh 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 (1.92 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 1.83 Å. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. 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 two N3- and two O2- atoms to form corner-sharing GaN2O2 tetrahedra. There is one shorter (1.84 Å) and one longer (1.86 Å) Ga–N bond length. There is one shorter (1.92 Å) and one longer (1.96 Å) Ga–O bond length. 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 1.85 Å. There is two shorter (1.90 Å) and one longer (1.93 Å) Ga–O bond length. 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 (1.94 Å) and one longer (1.98 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 planar 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 non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa4Fe3Co8 by Materials Project

ScFe3Co8Ga4 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to eight Co and six equivalent Ga atoms. There are six shorter (2.55 Å) and two longer (2.61 Å) Sc–Co bond lengths. All Sc–Ga bond lengths are 2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a body-centered cubic geometry to eight Co and three equivalent Ga atoms. There are a spread of Fe–Co bond distances ranging from 2.44–2.50 Å. All Fe–Ga bond lengths are 2.89 Å. In the second Fe site, Fe is bonded in a body-centered cubic geometry to eight Co atoms. There are two shorter (2.46 Å) and six longer (2.50 Å) Fe–Co bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.47 Å) and three longer (2.50 Å) Co–Fe bond lengths. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Fe and four equivalent Ga atoms. There are one shorter (2.46 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the third Co site, Co is bonded in a body-centered cubic geometry to one Sc, three equivalent Fe, and four Ga atoms. There are one shorter (2.43 Å) and three longer (2.52 Å) Co–Ga bond lengths. In the fourth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. In the fifth Co site, Co is bonded in a body-centered cubic geometry to four Fe and four Ga atoms. There are one shorter (2.49 Å) and three longer (2.50 Å) Co–Ga bond lengths. In the sixth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Sc, one Fe, and four equivalent Ga atoms. The Co–Fe bond length is 2.44 Å. There are three shorter (2.49 Å) and one longer (2.68 Å) Co–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to eight Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent Sc, three equivalent Fe, and eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga2Fe15 by Materials Project

Sm2Fe15Ga2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to seventeen Fe and two equivalent Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.01–3.41 Å. Both Sm–Ga bond lengths are 3.14 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to fifteen Fe and four equivalent Ga atoms. There are a spread of Sm–Fe bond distances ranging from 3.06–3.36 Å. There are two shorter (3.20 Å) and two longer (3.26 Å) Sm–Ga bond lengths. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, eleven Fe, and two equivalent Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.61–2.77 Å. Both Fe–Ga bond lengths are 2.68 Å. In the third Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three equivalent GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm2Ga2Fe8 cuboctahedra, faces with three equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.66 Å. The Fe–Ga bond length is 2.66 Å. In the fourth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with three equivalent GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with four FeSm2GaFe9 cuboctahedra, faces with three equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. The Fe–Ga bond length is 2.59 Å. In the fifth Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty-two FeSm2GaFe9 cuboctahedra, edges with five FeSm2GaFe9 cuboctahedra, faces with four equivalent GaSm3Fe9 cuboctahedra, and faces with seventeen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.72 Å. There are one shorter (2.59 Å) and one longer (2.64 Å) Fe–Ga bond lengths. In the sixth Fe site, Fe is bonded to two Sm, nine Fe, and one Ga atom to form distorted FeSm2GaFe9 cuboctahedra that share corners with four equivalent GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, edges with two equivalent GaSm3Fe9 cuboctahedra, edges with eight FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.46 Å. The Fe–Ga bond length is 2.50 Å. In the seventh Fe site, Fe is bonded to two Sm, eight Fe, and two equivalent Ga atoms to form distorted FeSm2Ga2Fe8 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty FeSm2GaFe9 cuboctahedra, edges with two equivalent GaSm3Fe9 cuboctahedra, edges with eight FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. Both Fe–Ga bond lengths are 2.48 Å. In the eighth Fe site, Fe is bonded to three Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with twenty-three FeSm2GaFe9 cuboctahedra, edges with four equivalent GaSm3Fe9 cuboctahedra, edges with six FeSm2Ga2Fe8 cuboctahedra, faces with four equivalent GaSm3Fe9 cuboctahedra, and faces with sixteen FeSm2GaFe9 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. In the ninth Fe site, Fe is bonded to three Sm, eight Fe, and one Ga atom to form FeSm3GaFe8 cuboctahedra that share corners with five equivalent GaSm3Fe9 cuboctahedra, corners with eighteen FeSm2GaFe9 cuboctahedra, an edgeedge with one GaSm3Fe9 cuboctahedra, edges with nine FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. The Fe–Ga bond length is 2.55 Å. In the tenth Fe site, Fe is bonded to three Sm, seven Fe, and two equivalent Ga atoms to form distorted FeSm3Ga2Fe7 cuboctahedra that share corners with six equivalent GaSm3Fe9 cuboctahedra, corners with seventeen FeSm2GaFe9 cuboctahedra, edges with ten FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra. Both Fe–Ga bond lengths are 2.54 Å. Ga is bonded to three Sm and nine Fe atoms to form GaSm3Fe9 cuboctahedra that share corners with two equivalent GaSm3Fe9 cuboctahedra, corners with twenty-one FeSm2GaFe9 cuboctahedra, edges with two equivalent GaSm3Fe9 cuboctahedra, edges with eight FeSm2GaFe9 cuboctahedra, faces with two equivalent GaSm3Fe9 cuboctahedra, and faces with eighteen FeSm2GaFe9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGa2 by Materials Project

MgGa2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.87–3.06 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.85–3.01 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Mg and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.83–3.04 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Mg and six Ga atoms. All Ga–Ga bond lengths are 2.93 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Mg and four Ga atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to four Mg and six Ga atoms.

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