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DOE OSTI2020

Materials Data on Sc3(MnGa3)2 by Materials Project

Sc3(MnGa3)2 is beta Plutonium-derived structured and 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 12-coordinate geometry to three Mn and nine Ga atoms. There are a spread of Sc–Mn bond distances ranging from 3.00–3.11 Å. There are a spread of Sc–Ga bond distances ranging from 2.85–3.17 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to two Mn and eleven Ga atoms. There are one shorter (2.98 Å) and one longer (3.25 Å) Sc–Mn bond lengths. There are a spread of Sc–Ga bond distances ranging from 2.73–3.34 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three Sc, one Mn, and eight Ga atoms. The Mn–Mn bond length is 2.67 Å. There are a spread of Mn–Ga bond distances ranging from 2.65–2.71 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to five Sc, one Mn, and six Ga atoms. There are a spread of Mn–Ga bond distances ranging from 2.42–2.59 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to five Sc, three Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sc, one Mn, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.66 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Sc, two Mn, and four Ga atoms. There are one shorter (2.76 Å) and one longer (2.79 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Sc, three Mn, and three Ga atoms. The Ga–Ga bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga4Fe3 by Materials Project

Fe3Ga4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to four equivalent Fe and eight Ga atoms. All Fe–Fe bond lengths are 2.57 Å. There are a spread of Fe–Ga bond distances ranging from 2.61–2.65 Å. In the second Fe site, Fe is bonded in a 7-coordinate geometry to one Fe and seven Ga atoms. The Fe–Fe bond length is 2.75 Å. There are a spread of Fe–Ga bond distances ranging from 2.46–2.52 Å. In the third Fe site, Fe is bonded in a 11-coordinate geometry to three Fe and eight Ga atoms. Both Fe–Fe bond lengths are 2.57 Å. There are a spread of Fe–Ga bond distances ranging from 2.51–2.70 Å. In the fourth Fe site, Fe is bonded in a 9-coordinate geometry to two Fe and seven Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.48–2.58 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six Fe and four equivalent Ga atoms. There are two shorter (2.93 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to five Fe and five Ga atoms. There are one shorter (2.75 Å) and four longer (2.92 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Fe and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–3.12 Å. In the fourth Ga site, Ga is bonded in a 6-coordinate geometry to five Fe and four Ga atoms. The Ga–Ga bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga8Co by Materials Project

Dy2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with twelve GaDy4Ga8 cuboctahedra, faces with five equivalent DyGa12 cuboctahedra, and faces with eight GaDy4Ga8 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 2.99–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.01 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven Ga atoms. Both Ga–Dy bond lengths are 2.99 Å. There are two shorter (2.97 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with twelve GaDy4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.05 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with eight equivalent GaDy4Ga8 cuboctahedra, edges with four equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with nine GaDy4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnGa by Materials Project

ZrMnGa is alpha-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ga atoms. There are three shorter (3.15 Å) and one longer (3.25 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.91–3.04 Å. There are a spread of Zr–Ga bond distances ranging from 3.00–3.06 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are one shorter (2.98 Å) and two longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. All Zr–Zr bond lengths are 3.15 Å. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Mn, and seven Ga atoms. Both Zr–Zr bond lengths are 3.15 Å. There are a spread of Zr–Mn bond distances ranging from 2.91–3.04 Å. There are a spread of Zr–Ga bond distances ranging from 3.00–3.06 Å. In the fifth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are one shorter (2.98 Å) and one longer (3.15 Å) Zr–Zr bond lengths. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the sixth Zr site, Zr is bonded in a 1-coordinate geometry to four Zr, seven Mn, and five Ga atoms. There are a spread of Zr–Mn bond distances ranging from 2.92–3.10 Å. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Zr and six Ga atoms to form distorted MnZr6Ga6 cuboctahedra that share corners with four equivalent MnZr6Ga6 cuboctahedra, corners with four equivalent GaZr6Mn4Ga2 cuboctahedra, edges with two equivalent MnZr6Ga6 cuboctahedra, and faces with fourteen GaZr6Mn4Ga2 cuboctahedra. There are a spread of Mn–Ga bond distances ranging from 2.50–2.66 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Zr, four Mn, and two equivalent Ga atoms. There are a spread of Mn–Mn bond distances ranging from 2.26–2.88 Å. Both Mn–Ga bond lengths are 2.56 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Zr, four equivalent Mn, and two equivalent Ga atoms. Both Mn–Ga bond lengths are 2.53 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six Zr, four Mn, and two equivalent Ga atoms to form distorted GaZr6Mn4Ga2 cuboctahedra that share corners with two equivalent MnZr6Ga6 cuboctahedra, corners with four equivalent GaZr6Mn2Ga4 cuboctahedra, edges with six equivalent GaZr6Mn4Ga2 cuboctahedra, faces with three equivalent MnZr6Ga6 cuboctahedra, and faces with eight GaZr6Mn4Ga2 cuboctahedra. Both Ga–Ga bond lengths are 2.75 Å. In the second Ga site, Ga is bonded to six Zr, two equivalent Mn, and four Ga atoms to form distorted GaZr6Mn2Ga4 cuboctahedra that share corners with eight GaZr6Mn4Ga2 cuboctahedra, edges with two equivalent GaZr6Mn2Ga4 cuboctahedra, faces with four equivalent MnZr6Ga6 cuboctahedra, and faces with ten GaZr6Mn4Ga2 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.64 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5La3(GaO4)4 by Materials Project

Ba5La3(GaO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.27 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.33 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.31 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.57–3.18 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.89 Å. There are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–2.89 Å. In the third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. In the second Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. In the third Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the fourth Ga site, Ga is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ga–O bond distances ranging from 1.86–1.89 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 7–36°. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the third O site, O is bonded in a 6-coordinate geometry to three Ba, two La, and one Ga atom. In the fourth O site, O is bonded to four Ba, one La, and one Ga atom to form distorted corner-sharing OBa4LaGa octahedra. The corner-sharing octahedra tilt angles range from 4–36°. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Ba, one La, and one Ga atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ba, two La, and one Ga atom. In the ninth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four Ba, one La, and one Ga atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to three Ba, two La, and one Ga atom. In the thirteenth O site, O is bonded in a 5-coordinate geometry to two Ba, two La, and one Ga atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ba, one La, and one Ga atom. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Ba, one La, and one Ga atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Ba, two La, and one Ga atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga8Co by Materials Project

Lu2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with eight equivalent LuGa12 cuboctahedra, edges with twelve GaLu4Ga8 cuboctahedra, faces with five equivalent LuGa12 cuboctahedra, and faces with eight GaLu4Ga8 cuboctahedra. There are four shorter (2.95 Å) and eight longer (2.99 Å) Lu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–2.99 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. Both Ga–Lu bond lengths are 2.95 Å. There are two shorter (2.91 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with twelve GaLu4Ga8 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with eight equivalent GaLu4Ga8 cuboctahedra, edges with four equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with nine GaLu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Ga8Fe by Materials Project

Dy2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Ga atoms to form DyGa12 cuboctahedra that share corners with eight equivalent DyGa12 cuboctahedra, edges with eight equivalent GaDy4Ga8 cuboctahedra, faces with four equivalent GaDy4Ga8 cuboctahedra, and faces with five equivalent DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.06 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.02 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Dy, two equivalent Fe, and seven Ga atoms. Both Ga–Dy bond lengths are 3.00 Å. There are two shorter (2.99 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Dy and eight Ga atoms to form distorted GaDy4Ga8 cuboctahedra that share corners with four equivalent GaDy4Ga8 cuboctahedra, edges with eight equivalent DyGa12 cuboctahedra, faces with four equivalent DyGa12 cuboctahedra, and faces with eight equivalent GaDy4Ga8 cuboctahedra. There are four shorter (3.02 Å) and four longer (3.07 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Dy and eight Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Ga8Fe by Materials Project

Lu2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with eight equivalent LuGa12 cuboctahedra, edges with twelve GaLu4Ga8 cuboctahedra, faces with five equivalent LuGa12 cuboctahedra, and faces with eight GaLu4Ga8 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 2.95–3.02 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. Both Ga–Lu bond lengths are 2.95 Å. There are two shorter (2.96 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with twelve GaLu4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with eight equivalent GaLu4Ga8 cuboctahedra, edges with four equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with nine GaLu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9Ga4Fe3 by Materials Project

V9Fe3Ga4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to eight V, two equivalent Fe, and four Ga atoms. There are a spread of V–V bond distances ranging from 2.34–2.90 Å. Both V–Fe bond lengths are 2.88 Å. There are two shorter (2.61 Å) and two longer (2.65 Å) V–Ga bond lengths. In the second V site, V is bonded in a 6-coordinate geometry to seven V, three Fe, and four Ga atoms. There are a spread of V–V bond distances ranging from 2.33–2.91 Å. There are a spread of V–Fe bond distances ranging from 2.85–2.88 Å. There are a spread of V–Ga bond distances ranging from 2.62–2.64 Å. In the third V site, V is bonded in a 6-coordinate geometry to seven V, three Fe, and four Ga atoms. There are a spread of V–V bond distances ranging from 2.33–2.90 Å. There are a spread of V–Fe bond distances ranging from 2.86–2.89 Å. There are a spread of V–Ga bond distances ranging from 2.61–2.64 Å. In the fourth V site, V is bonded in a 2-coordinate geometry to six V, two Fe, and four Ga atoms. Both V–V bond lengths are 2.83 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) V–Fe bond lengths. There are a spread of V–Ga bond distances ranging from 2.61–2.63 Å. In the fifth V site, V is bonded in a 2-coordinate geometry to eight V, two Fe, and four Ga atoms. Both V–V bond lengths are 2.87 Å. There are one shorter (2.36 Å) and one longer (2.38 Å) V–Fe bond lengths. There are three shorter (2.63 Å) and one longer (2.64 Å) V–Ga bond lengths. In the sixth V site, V is bonded in a 2-coordinate geometry to six V, four Fe, and four Ga atoms. There are a spread of V–Fe bond distances ranging from 2.32–2.85 Å. There are a spread of V–Ga bond distances ranging from 2.59–2.64 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to eight V, two equivalent Fe, and four Ga atoms. Both V–Fe bond lengths are 2.87 Å. There are a spread of V–Ga bond distances ranging from 2.61–2.67 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted linear geometry to ten V and four Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.61–2.64 Å. In the second Fe site, Fe is bonded in a distorted linear geometry to eight V and four Ga atoms. There are three shorter (2.60 Å) and one longer (2.64 Å) Fe–Ga bond lengths. In the third Fe site, Fe is bonded in a distorted linear geometry to six V and four Ga atoms. There are three shorter (2.60 Å) and one longer (2.62 Å) Fe–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to nine V and three Fe atoms to form GaV9Fe3 cuboctahedra that share edges with six GaV9Fe3 cuboctahedra and faces with eight GaV8Fe4 cuboctahedra. In the second Ga site, Ga is bonded to nine V and three Fe atoms to form GaV9Fe3 cuboctahedra that share edges with six GaV9Fe3 cuboctahedra and faces with eight GaV8Fe4 cuboctahedra. In the third Ga site, Ga is bonded to eight V and four Fe atoms to form GaV8Fe4 cuboctahedra that share edges with six GaV8Fe4 cuboctahedra and faces with eight GaV9Fe3 cuboctahedra. In the fourth Ga site, Ga is bonded to ten V and two equivalent Fe atoms to form GaV10Fe2 cuboctahedra that share edges with six GaV8Fe4 cuboctahedra and faces with eight GaV9Fe3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10(Ga2Sn)3 by Materials Project

Na10(Ga2Sn)3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.19–3.32 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to six Ga and two equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.29 Å) Na–Ga bond lengths. Both Na–Sn bond lengths are 3.48 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to three Ga and two Sn atoms. There are one shorter (3.28 Å) and two longer (3.31 Å) Na–Ga bond lengths. There are one shorter (3.26 Å) and one longer (3.35 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.41–3.57 Å. There are two shorter (3.30 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Na–Sn bond lengths are 3.30 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. There are a spread of Ga–Ga bond distances ranging from 2.71–2.78 Å. The Ga–Sn bond length is 2.83 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Na and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. The Ga–Ga bond length is 2.76 Å. The Ga–Sn bond length is 2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to nine Na and one Ga atom. In the second Sn site, Sn is bonded to ten Na and two equivalent Ga atoms to form edge-sharing SnNa10Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ga11O17 by Materials Project

Na2Ga11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.07 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.29 Å) and two longer (2.39 Å) Na–O bond lengths. There are six inequivalent Ga+2.91+ sites. In the first Ga+2.91+ site, Ga+2.91+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.10 Å. In the second Ga+2.91+ site, Ga+2.91+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ga–O bond distances ranging from 1.93–1.95 Å. In the third Ga+2.91+ site, Ga+2.91+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. In the fourth Ga+2.91+ site, Ga+2.91+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six equivalent GaO4 tetrahedra and edges with six GaO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Ga–O bond lengths. In the fifth Ga+2.91+ site, Ga+2.91+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.13 Å. In the sixth Ga+2.91+ site, Ga+2.91+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.13 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ga+2.91+ atoms to form distorted ONaGa3 tetrahedra that share corners with three ONaGa3 tetrahedra and an edgeedge with one ONa2Ga2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and three Ga+2.91+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga+2.91+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ga+2.91+ atoms. In the eighth O2- site, O2- is bonded to two Na1+ and two equivalent Ga+2.91+ atoms to form a mixture of distorted edge and corner-sharing ONa2Ga2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Na1+ and three Ga+2.91+ atoms to form distorted ONaGa3 tetrahedra that share corners with three ONaGa3 tetrahedra and a cornercorner with one ONa2Ga2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa5Fe by Materials Project

ScFeGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.94 Å) Sc–Ga bond lengths. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.46 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.94 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are two shorter (2.92 Å) and four longer (2.94 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. There are one shorter (2.62 Å) and two longer (2.92 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Fe, and seven Ga atoms. Both Ga–Ga bond lengths are 2.92 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScGa5Ni by Materials Project

ScNiGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra. There are eight shorter (2.90 Å) and four longer (2.95 Å) Sc–Ga bond lengths. Ni is bonded in a body-centered cubic geometry to eight Ga atoms. All Ni–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.95 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are two shorter (2.90 Å) and four longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. There are one shorter (2.68 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Sc, two equivalent Ni, and seven Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the fifth Ga site, Ga is bonded to four equivalent Sc and eight Ga atoms to form GaSc4Ga8 cuboctahedra that share corners with four equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with four equivalent GaSc4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpGa5Co by Materials Project

NpCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Np is bonded to twelve Ga atoms to form NpGa12 cuboctahedra that share corners with four equivalent NpGa12 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.98 Å) Np–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Co, and seven Ga atoms. There are two shorter (2.94 Å) and four longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Co, and seven Ga atoms. There are one shorter (2.61 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Np, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.94 Å. In the fifth Ga site, Ga is bonded to four equivalent Np and eight Ga atoms to form GaNp4Ga8 cuboctahedra that share corners with four equivalent GaNp4Ga8 cuboctahedra, faces with four equivalent NpGa12 cuboctahedra, and faces with four equivalent GaNp4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGa5Co by Materials Project

LuCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with four equivalent LuGa12 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (2.97 Å) Lu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.47 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.97 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are two shorter (2.96 Å) and four longer (2.97 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Lu, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.96 Å. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with four equivalent GaLu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ga7Au by Materials Project

Ca2AuGa7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to four equivalent Au and twelve Ga atoms. All Ca–Au bond lengths are 3.27 Å. There are four shorter (3.28 Å) and eight longer (3.55 Å) Ca–Ga bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Ga atoms. There are a spread of Ca–Ga bond distances ranging from 3.26–3.53 Å. Au is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.66 Å) Au–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted water-like geometry to four Ca, two equivalent Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.65 Å. In the second Ga site, Ga is bonded to four Ca and eight Ga atoms to form a mixture of distorted face and corner-sharing GaCa4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.64–3.02 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. The Ga–Ga bond length is 2.49 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. In the fifth Ga site, Ga is bonded in a distorted single-bond geometry to four equivalent Ca, one Au, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ga10 by Materials Project

Sc11Ga10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to nine Ga atoms. There are a spread of Sc–Ga bond distances ranging from 3.06–3.44 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.72–3.22 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–2.98 Å. In the fourth Sc site, Sc is bonded to seven Ga atoms to form a mixture of distorted face, edge, and corner-sharing ScGa7 pentagonal bipyramids. There are a spread of Sc–Ga bond distances ranging from 2.82–3.11 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to eight Sc and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Sc and four Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to eight Sc and one Ga atom. The Ga–Ga bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuGa5Co by Materials Project

PuCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pu is bonded to twelve Ga atoms to form PuGa12 cuboctahedra that share corners with four equivalent PuGa12 cuboctahedra, faces with four equivalent PuGa12 cuboctahedra, and faces with four equivalent GaPu4Ga8 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.98 Å) Pu–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Pu, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.98 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Pu, two equivalent Co, and seven Ga atoms. There are two shorter (2.94 Å) and four longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Pu, two equivalent Co, and seven Ga atoms. There are one shorter (2.62 Å) and two longer (2.94 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Pu, two equivalent Co, and seven Ga atoms. Both Ga–Ga bond lengths are 2.94 Å. In the fifth Ga site, Ga is bonded to four equivalent Pu and eight Ga atoms to form GaPu4Ga8 cuboctahedra that share corners with four equivalent GaPu4Ga8 cuboctahedra, faces with four equivalent PuGa12 cuboctahedra, and faces with four equivalent GaPu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗