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At least 649 records · Page 36
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DOE OSTI2020

Materials Data on Tm2(Ga3Ir)3 by Materials Project

Tm2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.99–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.55–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ir, and six Ga atoms. There are four shorter (2.73 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tm, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Tm, three Ir, and five Ga atoms. There are two shorter (2.79 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(Ga3Ir)3 by Materials Project

Er2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Er–Ga bond distances ranging from 3.00–3.15 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.57–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Er, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Er, three Ir, and five Ga atoms. There are two shorter (2.80 Å) and one longer (2.81 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Er, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Ga3Rh)3 by Materials Project

Sm2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.05–3.15 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.65 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.59–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Rh, and six Ga atoms. There are four shorter (2.77 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sm, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–2.98 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Sm, three Rh, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.86 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(Ga3Ru)3 by Materials Project

Pr2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.10–3.19 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.60–2.67 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.62–2.66 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Ru, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.80 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Pr, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–2.97 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Pr, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.90 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Ga3Ir)3 by Materials Project

Sm2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.04–3.18 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.60–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.59–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ir, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sm, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.79–2.96 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, three Ir, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.84 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(Ga3Ir)3 by Materials Project

Ho2(IrGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.01–3.16 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.58–2.66 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ir–Ga bond distances ranging from 2.56–2.65 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ir, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.76 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Ir, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.78–2.95 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Ir, and five Ga atoms. There are one shorter (2.81 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Ir, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2(Ga3Ru)3 by Materials Project

Tb2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tb–Ga bond distances ranging from 3.04–3.18 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.56–2.63 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.62 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Ru, and six Ga atoms. There are four shorter (2.74 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Tb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.76–2.98 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, three Ru, and five Ga atoms. There are one shorter (2.71 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tb, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(Ga3Ru)3 by Materials Project

Sm2(RuGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Sm–Ga bond distances ranging from 3.07–3.19 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.59–2.65 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.61–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ru, and six Ga atoms. There are two shorter (2.75 Å) and four longer (2.78 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Sm, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.80–2.97 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Sm, three Ru, and five Ga atoms. There are one shorter (2.72 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sm, two equivalent Ru, and six Ga atoms. The Ga–Ga bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on YbGa5Co by Materials Project

YbCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Ga atoms to form YbGa12 cuboctahedra that share corners with four equivalent YbGa12 cuboctahedra, faces with four equivalent YbGa12 cuboctahedra, and faces with four equivalent GaYb4Ga8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (2.99 Å) Yb–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 to four equivalent Yb and eight Ga atoms to form distorted GaYb4Ga8 cuboctahedra that share corners with four equivalent GaYb4Ga8 cuboctahedra, faces with four equivalent YbGa12 cuboctahedra, and faces with four equivalent GaYb4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.96 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Co, and seven Ga atoms. There are one shorter (2.62 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Co, and seven Ga atoms. There are one shorter (2.62 Å) and four longer (2.99 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Co, and seven Ga atoms. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Co, and seven Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on YbGa4Pd7 by Materials Project

YbPd7Ga4 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to sixteen Pd and four Ga atoms. There are eight shorter (3.23 Å) and eight longer (3.49 Å) Yb–Pd bond lengths. All Yb–Ga bond lengths are 3.16 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to two equivalent Yb, four Pd, and four equivalent Ga atoms. There are two shorter (2.61 Å) and two longer (2.68 Å) Pd–Pd bond lengths. All Pd–Ga bond lengths are 2.70 Å. In the second Pd site, Pd is bonded to twelve Ga atoms to form PdGa12 cuboctahedra that share faces with eight equivalent PdYb3Ga3Pd6 cuboctahedra and faces with twelve GaYbGa4Pd7 cuboctahedra. All Pd–Ga bond lengths are 2.88 Å. In the third Pd site, Pd is bonded to three equivalent Yb, six Pd, and three equivalent Ga atoms to form distorted PdYb3Ga3Pd6 cuboctahedra that share corners with nine equivalent PdYb3Ga3Pd6 cuboctahedra, corners with twelve GaYbGa4Pd7 cuboctahedra, edges with three equivalent PdYb3Ga3Pd6 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with nine GaYbGa4Pd7 cuboctahedra. All Pd–Pd bond lengths are 2.71 Å. All Pd–Ga bond lengths are 3.17 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to one Yb, seven Pd, and four equivalent Ga atoms to form distorted GaYbGa4Pd7 cuboctahedra that share corners with six GaYbGa4Pd7 cuboctahedra, corners with eight equivalent PdYb3Ga3Pd6 cuboctahedra, edges with four GaYbGa4Pd7 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with eight GaYbGa4Pd7 cuboctahedra. All Ga–Ga bond lengths are 2.88 Å. In the second Ga site, Ga is bonded to one Yb, seven Pd, and four Ga atoms to form distorted GaYbGa4Pd7 cuboctahedra that share corners with six equivalent GaYbGa4Pd7 cuboctahedra, corners with eight equivalent PdYb3Ga3Pd6 cuboctahedra, edges with four equivalent GaYbGa4Pd7 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with eight GaYbGa4Pd7 cuboctahedra. There are four shorter (2.70 Å) and two longer (3.17 Å) Ga–Pd bond lengths. All Ga–Ga bond lengths are 2.88 Å. In the third Ga site, Ga is bonded to one Yb, seven Pd, and four Ga atoms to form distorted GaYbGa4Pd7 cuboctahedra that share corners with six GaYbGa4Pd7 cuboctahedra, corners with eight equivalent PdYb3Ga3Pd6 cuboctahedra, edges with four GaYbGa4Pd7 cuboctahedra, faces with seven PdGa12 cuboctahedra, and faces with eight GaYbGa4Pd7 cuboctahedra. There are four shorter (2.70 Å) and two longer (3.17 Å) Ga–Pd bond lengths. All Ga–Ga bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ga7Ag by Materials Project

Ca2AgGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent Ag and fourteen Ga atoms. Both Ca–Ag bond lengths are 3.51 Å. There are eight shorter (3.29 Å) and six longer (3.51 Å) Ca–Ga bond lengths. Ag is bonded to four equivalent Ca and eight Ga atoms to form distorted AgCa4Ga8 cuboctahedra that share corners with four equivalent AgCa4Ga8 cuboctahedra, corners with twelve GaCa4Ga8 cuboctahedra, edges with two equivalent GaCa4Ga8 cuboctahedra, faces with four equivalent AgCa4Ga8 cuboctahedra, and faces with four equivalent GaCa4Ga4Ag4 cuboctahedra. There are four shorter (2.65 Å) and four longer (3.05 Å) Ag–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Ag, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form distorted GaCa4Ga8 cuboctahedra that share corners with eight equivalent AgCa4Ga8 cuboctahedra, corners with eight GaCa4Ga8 cuboctahedra, edges with two equivalent GaCa4Ga4Ag4 cuboctahedra, and faces with eight GaCa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded to four equivalent Ca, four equivalent Ag, and four equivalent Ga atoms to form GaCa4Ga4Ag4 cuboctahedra that share corners with sixteen GaCa4Ga8 cuboctahedra, edges with two equivalent GaCa4Ga8 cuboctahedra, faces with four equivalent AgCa4Ga8 cuboctahedra, and faces with four equivalent GaCa4Ga4Ag4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form distorted GaCa4Ga8 cuboctahedra that share corners with four equivalent AgCa4Ga8 cuboctahedra, corners with twelve GaCa4Ga8 cuboctahedra, edges with two equivalent AgCa4Ga8 cuboctahedra, and faces with eight GaCa4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ga8Co by Materials Project

Tb2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Ga atoms to form a mixture of face and corner-sharing TbGa12 cuboctahedra. There are a spread of Tb–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 Tb, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.01 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.95 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Tb, two equivalent Co, and seven Ga atoms. Both Ga–Tb bond lengths are 2.99 Å. There are two shorter (2.95 Å) and four longer (3.01 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Tb atoms. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ga7Co by Materials Project

La2CoGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to two equivalent Co and fourteen Ga atoms. Both La–Co bond lengths are 3.37 Å. There are a spread of La–Ga bond distances ranging from 3.28–3.48 Å. Co is bonded to four equivalent La and eight Ga atoms to form distorted CoLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. There are four shorter (2.50 Å) and four longer (3.03 Å) Co–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Co, and three Ga atoms. There are two shorter (2.50 Å) and one longer (2.55 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with eight equivalent CoLa4Ga8 cuboctahedra, corners with eight GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga4Co4 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.03 Å. In the fourth Ga site, Ga is bonded to four equivalent La, four equivalent Co, and four equivalent Ga atoms to form distorted GaLa4Ga4Co4 cuboctahedra that share corners with sixteen GaLa4Ga8 cuboctahedra, edges with two equivalent GaLa4Ga8 cuboctahedra, faces with four equivalent CoLa4Ga8 cuboctahedra, and faces with four equivalent GaLa4Ga4Co4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent La and eight Ga atoms to form distorted GaLa4Ga8 cuboctahedra that share corners with four equivalent CoLa4Ga8 cuboctahedra, corners with twelve GaLa4Ga8 cuboctahedra, edges with two equivalent CoLa4Ga8 cuboctahedra, and faces with eight GaLa4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiEu2Ga7 by Materials Project

LiEu2Ga7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Li is bonded to four equivalent Eu and eight Ga atoms to form distorted LiEu4Ga8 tetrahedra that share corners with twelve GaEu4Ga8 cuboctahedra, corners with four equivalent LiEu4Ga8 tetrahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with four equivalent LiEu4Ga8 tetrahedra. All Li–Eu bond lengths are 3.53 Å. There are four shorter (2.60 Å) and four longer (3.04 Å) Li–Ga bond lengths. Eu is bonded in a 8-coordinate geometry to two equivalent Li and fourteen Ga atoms. There are a spread of Eu–Ga bond distances ranging from 3.26–3.53 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Li, four equivalent Eu, and three Ga atoms. There are one shorter (2.51 Å) and two longer (2.60 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms. All Ga–Ga bond lengths are 2.65 Å. In the third Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with eight GaLi4Eu4Ga4 cuboctahedra, corners with eight equivalent LiEu4Ga8 tetrahedra, edges with two equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.04 Å. In the fourth Ga site, Ga is bonded to four equivalent Li, four equivalent Eu, and four equivalent Ga atoms to form GaLi4Eu4Ga4 cuboctahedra that share corners with sixteen GaLi4Eu4Ga4 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent GaLi4Eu4Ga4 cuboctahedra, and faces with four equivalent LiEu4Ga8 tetrahedra. In the fifth Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with twelve GaLi4Eu4Ga4 cuboctahedra, corners with four equivalent LiEu4Ga8 tetrahedra, edges with two equivalent LiEu4Ga8 tetrahedra, and faces with eight GaEu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Y2Ga8Co by Materials Project

Y2CoGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form a mixture of corner and face-sharing YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.00–3.03 Å. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.49 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.57–3.02 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are one shorter (2.57 Å) and two longer (2.93 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. Both Ga–Y bond lengths are 3.00 Å. There are two shorter (2.93 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a distorted square co-planar geometry to four equivalent Y atoms. In the fifth Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Y and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Ga7Pd by Materials Project

Nd2PdGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to two equivalent Pd and fourteen Ga atoms. Both Nd–Pd bond lengths are 3.41 Å. There are a spread of Nd–Ga bond distances ranging from 3.28–3.44 Å. Pd is bonded to four equivalent Nd and eight Ga atoms to form distorted PdNd4Ga8 cuboctahedra that share corners with four equivalent PdNd4Ga8 cuboctahedra, corners with twelve GaNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga8 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra. There are four shorter (2.57 Å) and four longer (3.05 Å) Pd–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to four equivalent Nd, two equivalent Pd, and three Ga atoms. There are one shorter (2.47 Å) and two longer (2.57 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd and five Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded to four equivalent Nd and eight Ga atoms to form distorted GaNd4Ga8 cuboctahedra that share corners with eight equivalent PdNd4Ga8 cuboctahedra, corners with eight GaNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga4Pd4 cuboctahedra, and faces with eight GaNd4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded to four equivalent Nd, four equivalent Pd, and four equivalent Ga atoms to form GaNd4Ga4Pd4 cuboctahedra that share corners with sixteen GaNd4Ga8 cuboctahedra, edges with two equivalent GaNd4Ga8 cuboctahedra, faces with four equivalent PdNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Pd4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent Nd and eight Ga atoms to form distorted GaNd4Ga8 cuboctahedra that share corners with four equivalent PdNd4Ga8 cuboctahedra, corners with twelve GaNd4Ga8 cuboctahedra, edges with two equivalent PdNd4Ga8 cuboctahedra, and faces with eight GaNd4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YGa3NiGe by Materials Project

YNiGa3Ge crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four equivalent Ni, eight Ga, and four equivalent Ge atoms. All Y–Ni bond lengths are 3.37 Å. There are four shorter (3.17 Å) and four longer (3.35 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 3.06 Å. In the second Y site, Y is bonded to eight Ga and four equivalent Ge atoms to form distorted YGa8Ge4 cuboctahedra that share corners with four equivalent YGa8Ge4 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.10 Å) Y–Ga bond lengths. All Y–Ge bond lengths are 2.98 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to eight Ga atoms. There are four shorter (2.47 Å) and four longer (2.48 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 5-coordinate geometry to four equivalent Y, four equivalent Ga, and one Ge atom. All Ni–Ga bond lengths are 2.35 Å. The Ni–Ge bond length is 2.25 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Y, two equivalent Ni, and two equivalent Ge atoms. Both Ga–Ge bond lengths are 3.14 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. There are one shorter (2.60 Å) and four longer (2.98 Å) Ga–Ga bond lengths. Both Ga–Ge bond lengths are 2.69 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Y, two equivalent Ni, five Ga, and two equivalent Ge atoms. All Ga–Ga bond lengths are 2.98 Å. Both Ga–Ge bond lengths are 2.97 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Y and eight Ga atoms to form distorted GeY4Ga8 cuboctahedra that share corners with four equivalent GeY4Ga8 cuboctahedra, faces with four equivalent YGa8Ge4 cuboctahedra, and faces with four equivalent GeY4Ga8 cuboctahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, one Ni, and four equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Ga7Ag by Materials Project

Eu2AgGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to two equivalent Ag and fourteen Ga atoms. Both Eu–Ag bond lengths are 3.51 Å. There are a spread of Eu–Ga bond distances ranging from 3.32–3.51 Å. Ag is bonded to four equivalent Eu and eight Ga atoms to form distorted AgEu4Ga8 cuboctahedra that share corners with four equivalent AgEu4Ga8 cuboctahedra, corners with twelve GaEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent AgEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Ag4 cuboctahedra. There are four shorter (2.64 Å) and four longer (3.08 Å) Ag–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu, two equivalent Ag, and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.64 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Eu and five Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with eight equivalent AgEu4Ga8 cuboctahedra, corners with eight GaEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga4Ag4 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.08 Å. In the fourth Ga site, Ga is bonded to four equivalent Eu, four equivalent Ag, and four equivalent Ga atoms to form GaEu4Ga4Ag4 cuboctahedra that share corners with sixteen GaEu4Ga8 cuboctahedra, edges with two equivalent GaEu4Ga8 cuboctahedra, faces with four equivalent AgEu4Ga8 cuboctahedra, and faces with four equivalent GaEu4Ga4Ag4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent Eu and eight Ga atoms to form distorted GaEu4Ga8 cuboctahedra that share corners with four equivalent AgEu4Ga8 cuboctahedra, corners with twelve GaEu4Ga8 cuboctahedra, edges with two equivalent AgEu4Ga8 cuboctahedra, and faces with eight GaEu4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗