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DOE OSTI2020

Materials Data on Dy(GaCo)6 by Materials Project

Dy(CoGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to twelve Co and eight Ga atoms. There are four shorter (3.19 Å) and eight longer (3.23 Å) Dy–Co bond lengths. There are a spread of Dy–Ga bond distances ranging from 2.79–2.99 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy, four equivalent Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoDy2Ga6Co4 cuboctahedra. All Co–Co bond lengths are 2.50 Å. There are a spread of Co–Ga bond distances ranging from 2.52–2.66 Å. In the second Co site, Co is bonded to two equivalent Dy, four Co, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CoDy2Ga6Co4 cuboctahedra. Both Co–Co bond lengths are 2.52 Å. There are a spread of Co–Ga bond distances ranging from 2.46–2.60 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Dy, six Co, and three Ga atoms. There are one shorter (2.67 Å) and two longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Dy, six Co, and one Ga atom. The Ga–Ga bond length is 2.61 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Dy, six Co, and two equivalent Ga atoms.

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Materials Data on Nd2Ga5Cu3 by Materials Project

Nd2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.28 Å) and two longer (3.36 Å) Nd–Cu bond lengths. There are a spread of Nd–Ga bond distances ranging from 3.24–3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Nd and eight Ga atoms to form distorted CuNd4Ga8 cuboctahedra that share corners with four equivalent CuNd4Ga8 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (3.00 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Cu, and three Ga atoms. There are one shorter (2.50 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Nd, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Nd, four equivalent Cu, and four equivalent Ga atoms to form GaNd4Ga4Cu4 cuboctahedra that share corners with four equivalent GaNd4Ga4Cu4 cuboctahedra, faces with four equivalent CuNd4Ga8 cuboctahedra, and faces with four equivalent GaNd4Ga4Cu4 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2ZnGa3 by Materials Project

Ca2ZnGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Zn and nine Ga atoms. There are one shorter (3.24 Å) and two longer (3.33 Å) Ca–Zn bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.10–3.33 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Zn and nine Ga atoms. There are two shorter (3.12 Å) and one longer (3.21 Å) Ca–Zn bond lengths. There are a spread of Ca–Ga bond distances ranging from 3.10–3.33 Å. Zn is bonded in a 10-coordinate geometry to six Ca and four Ga atoms. There are a spread of Zn–Ga bond distances ranging from 2.61–2.85 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Zn, and three Ga atoms. There are two shorter (2.64 Å) and one longer (2.87 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, two equivalent Zn, and two Ga atoms. The Ga–Ga bond length is 2.66 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ca, one Zn, and three Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y3Ga9Pt2 by Materials Project

Y3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share edges with two equivalent GaY4Ga4Pt4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.24 Å) Y–Ga bond lengths. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Y–Pt bond lengths are 3.09 Å. There are a spread of Y–Ga bond distances ranging from 3.09–3.45 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.60–2.85 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Y, four equivalent Pt, and four equivalent Ga atoms to form GaY4Ga4Pt4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.54–2.71 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pt, and four Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Yb3Ga9Pd2 by Materials Project

Yb3Pd2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Ga atoms to form YbGa12 cuboctahedra that share edges with two equivalent GaYb4Ga4Pd4 cuboctahedra and faces with two equivalent YbGa12 cuboctahedra. There are eight shorter (3.18 Å) and four longer (3.20 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 10-coordinate geometry to two equivalent Pd and twelve Ga atoms. Both Yb–Pd bond lengths are 3.05 Å. There are a spread of Yb–Ga bond distances ranging from 3.08–3.38 Å. Pd is bonded in a distorted q6 geometry to two equivalent Yb and eight Ga atoms. There are two shorter (2.65 Å) and six longer (2.77 Å) Pd–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Yb, two equivalent Pd, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.73 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Pd, and four Ga atoms. The Ga–Ga bond length is 2.60 Å. In the third Ga site, Ga is bonded to four equivalent Yb, four equivalent Pd, and four equivalent Ga atoms to form distorted GaYb4Ga4Pd4 cuboctahedra that share edges with two equivalent YbGa12 cuboctahedra and faces with two equivalent GaYb4Ga4Pd4 cuboctahedra.

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Materials Data on Zr2Ga3Ni by Materials Project

Zr2NiGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. There are one shorter (3.02 Å) and two longer (3.09 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.89–3.09 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to three equivalent Ni and nine Ga atoms. There are two shorter (2.88 Å) and one longer (2.94 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.86–3.32 Å. Ni is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.38–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Zr, one Ni, and three Ga atoms. There are two shorter (2.54 Å) and one longer (2.85 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Ni, and two Ga atoms. The Ga–Ga bond length is 2.58 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Ni, and three Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Dy2Ga3Cu by Materials Project

Dy2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Dy–Cu bond lengths are 2.89 Å. There are a spread of Dy–Ga bond distances ranging from 2.98–3.39 Å. In the second Dy site, Dy is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Dy–Cu bond lengths are 3.21 Å. There are six shorter (2.96 Å) and three longer (3.37 Å) Dy–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. There are three shorter (2.56 Å) and one longer (2.98 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Dy, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.09 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Dy and four Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Dy, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2Ga5Cu6 by Materials Project

Mg2Cu6Ga5 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to one Mg, six equivalent Cu, and eight Ga atoms. The Mg–Mg bond length is 3.01 Å. There are four shorter (2.85 Å) and two longer (2.86 Å) Mg–Cu bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.97–3.17 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Mg, five equivalent Cu, and four Ga atoms to form distorted CuMg3Ga4Cu5 cuboctahedra that share corners with six equivalent CuMg3Ga4Cu5 cuboctahedra, an edgeedge with one CuMg3Ga4Cu5 cuboctahedra, a faceface with one GaCu12 cuboctahedra, and faces with eleven equivalent CuMg3Ga4Cu5 cuboctahedra. There are four shorter (2.65 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.47–2.55 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four equivalent Cu and six Ga atoms. All Cu–Cu bond lengths are 2.64 Å. There are four shorter (2.56 Å) and two longer (2.66 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to three equivalent Mg, six Cu, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to four equivalent Mg, four Cu, and five Ga atoms. The Ga–Ga bond length is 2.71 Å. In the third Ga site, Ga is bonded to twelve equivalent Cu atoms to form GaCu12 cuboctahedra that share faces with twelve equivalent CuMg3Ga4Cu5 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on MnGaNi2 by Materials Project

Ni2MnGa is alpha iridium vanadium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three equivalent Ga atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Mn–Ni bond lengths. There are one shorter (2.70 Å) and two longer (2.76 Å) Mn–Ga bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and three Ga atoms. There are a spread of Mn–Ni bond distances ranging from 2.48–2.51 Å. There are a spread of Mn–Ga bond distances ranging from 2.78–2.95 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and two equivalent Ga atoms. All Mn–Ni bond lengths are 2.49 Å. Both Mn–Ga bond lengths are 2.76 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are two shorter (2.48 Å) and two longer (2.51 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.48–2.51 Å. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Ga atoms. All Ni–Ga bond lengths are 2.49 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to five Mn and eight Ni atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to eight Ni atoms. In the third Ga site, Ga is bonded to four Mn and eight Ni atoms to form a mixture of distorted corner and edge-sharing GaMn4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CeGaGe by Materials Project

CeGeGa is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded to six equivalent Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing CeGa6Ge6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Ce–Ga bond lengths. All Ce–Ge bond lengths are 3.25 Å. In the second Ce site, Ce is bonded to six Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing CeGa6Ge6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Ce–Ga bond lengths. All Ce–Ge bond lengths are 3.25 Å. In the third Ce site, Ce is bonded to six Ga and six equivalent Ge atoms to form a mixture of edge and face-sharing CeGa6Ge6 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Ce–Ga bond lengths. All Ce–Ge bond lengths are 3.25 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Ge bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. Both Ga–Ce bond lengths are 3.24 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to six Ce and three equivalent Ge atoms. All Ga–Ce bond lengths are 3.25 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) Ga–Ge bond lengths. Ge is bonded in a 3-coordinate geometry to six Ce and three Ga atoms.

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Materials Data on Dy2Ga3Fe14 by Materials Project

Dy2Fe14Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Dy–Fe bond distances ranging from 2.90–3.26 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Dy–Fe bond distances ranging from 2.99–3.19 Å. There are four shorter (3.22 Å) and two longer (3.23 Å) Dy–Ga bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three Dy, seven Fe, and two Ga atoms to form FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the second Fe site, Fe is bonded to three Dy, seven Fe, and two equivalent Ga atoms to form distorted FeDy3Ga2Fe7 cuboctahedra that share corners with five GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with three GaDy2Fe10 cuboctahedra, edges with five FeDy3Ga2Fe7 cuboctahedra, faces with two equivalent GaDy2Fe10 cuboctahedra, and faces with eight FeDy3Ga2Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.68 Å. Both Fe–Ga bond lengths are 2.48 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Dy, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.29–2.89 Å. All Fe–Ga bond lengths are 2.64 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.51 Å) and one longer (2.78 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the fifth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. There are one shorter (2.52 Å) and one longer (2.77 Å) Fe–Fe bond lengths. Both Fe–Ga bond lengths are 2.50 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Dy, eight Fe, and two equivalent Ga atoms. Both Fe–Ga bond lengths are 2.50 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra. In the second Ga site, Ga is bonded to two equivalent Dy and ten Fe atoms to form GaDy2Fe10 cuboctahedra that share corners with four equivalent GaDy2Fe10 cuboctahedra, corners with ten FeDy3Ga2Fe7 cuboctahedra, edges with six FeDy3Ga2Fe7 cuboctahedra, faces with four equivalent FeDy3Ga2Fe7 cuboctahedra, and faces with six GaDy2Fe10 cuboctahedra.

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Materials Data on UGaPd by Materials Project

UPdGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Pd and six Ga atoms. There are four shorter (2.95 Å) and one longer (2.98 Å) U–Pd bond lengths. There are two shorter (3.14 Å) and four longer (3.33 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Pd and six Ga atoms. There are four shorter (2.95 Å) and one longer (2.98 Å) U–Pd bond lengths. There are two shorter (3.13 Å) and four longer (3.34 Å) U–Ga bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six U and three Ga atoms. There are two shorter (2.71 Å) and one longer (2.72 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three U and six Ga atoms. There are four shorter (2.67 Å) and two longer (2.68 Å) Pd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Pd, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six U, four Pd, and two Ga atoms. The Ga–Ga bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Er3Ga8Au3 by Materials Project

Er3Au3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to twelve Ga atoms to form distorted ErGa12 cuboctahedra that share edges with two equivalent AuEr4Ga4Au4 cuboctahedra and faces with two equivalent ErGa12 cuboctahedra. There are eight shorter (3.22 Å) and four longer (3.26 Å) Er–Ga bond lengths. In the second Er site, Er is bonded in a 12-coordinate geometry to four Au and ten Ga atoms. There are two shorter (3.16 Å) and two longer (3.32 Å) Er–Au bond lengths. There are eight shorter (3.10 Å) and two longer (3.39 Å) Er–Ga bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Er, four equivalent Au, and four equivalent Ga atoms to form distorted AuEr4Ga4Au4 cuboctahedra that share edges with two equivalent ErGa12 cuboctahedra and faces with two equivalent AuEr4Ga4Au4 cuboctahedra. All Au–Au bond lengths are 2.90 Å. All Au–Ga bond lengths are 2.78 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Au, and six Ga atoms. There are two shorter (2.61 Å) and four longer (2.84 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Er, three Au, and three equivalent Ga atoms. There are two shorter (2.63 Å) and one longer (2.66 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Er, one Au, and four Ga atoms. The Ga–Ga bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Lu3Ga8Rh3 by Materials Project

Lu3Rh3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form distorted face-sharing LuGa12 cuboctahedra. There are eight shorter (3.12 Å) and four longer (3.23 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Rh and eight Ga atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) Lu–Rh bond lengths. There are four shorter (3.03 Å) and four longer (3.15 Å) Lu–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to four equivalent Lu and four equivalent Ga atoms. All Rh–Ga bond lengths are 2.60 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Lu and six Ga atoms. There are two shorter (2.55 Å) and four longer (2.60 Å) Rh–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Rh, and three equivalent Ga atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Rh, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
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Materials Data on MgGaCu by Materials Project

MgCuGa is Hexagonal Laves-derived structured and 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 four Mg, seven Cu, and five Ga atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.15 Å. There are a spread of Mg–Cu bond distances ranging from 2.96–3.05 Å. There are a spread of Mg–Ga bond distances ranging from 3.01–3.05 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Mg, five Cu, and seven Ga atoms. There are two shorter (2.91 Å) and three longer (3.00 Å) Mg–Cu bond lengths. There are a spread of Mg–Ga bond distances ranging from 2.94–3.09 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six Mg, two equivalent Cu, and four Ga atoms to form CuMg6Ga4Cu2 cuboctahedra that share corners with four equivalent CuMg6Ga2Cu4 cuboctahedra, corners with eight GaMg6Cu6 cuboctahedra, edges with six equivalent CuMg6Ga4Cu2 cuboctahedra, faces with eight CuMg6Ga4Cu2 cuboctahedra, and faces with twelve GaMg6Cu6 cuboctahedra. Both Cu–Cu bond lengths are 2.59 Å. There are two shorter (2.55 Å) and two longer (2.57 Å) Cu–Ga bond lengths. In the second Cu site, Cu is bonded to six Mg, four Cu, and two equivalent Ga atoms to form CuMg6Ga2Cu4 cuboctahedra that share corners with eight CuMg6Ga4Cu2 cuboctahedra, corners with ten GaMg6Ga4Cu2 cuboctahedra, edges with two equivalent CuMg6Ga2Cu4 cuboctahedra, edges with four equivalent GaMg6Ga4Cu2 cuboctahedra, faces with eight GaMg6Cu6 cuboctahedra, and faces with ten CuMg6Ga4Cu2 cuboctahedra. There are one shorter (2.57 Å) and one longer (2.62 Å) Cu–Cu bond lengths. There are one shorter (2.55 Å) and one longer (2.57 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to six Mg and six Cu atoms to form GaMg6Cu6 cuboctahedra that share corners with four equivalent CuMg6Ga4Cu2 cuboctahedra, corners with fourteen GaMg6Cu6 cuboctahedra, edges with six GaMg6Cu6 cuboctahedra, faces with four equivalent GaMg6Ga4Cu2 cuboctahedra, and faces with fourteen CuMg6Ga4Cu2 cuboctahedra. In the second Ga site, Ga is bonded to six Mg, two equivalent Cu, and four Ga atoms to form GaMg6Ga4Cu2 cuboctahedra that share corners with eight GaMg6Cu6 cuboctahedra, corners with ten CuMg6Ga4Cu2 cuboctahedra, edges with two equivalent GaMg6Ga4Cu2 cuboctahedra, edges with four equivalent CuMg6Ga2Cu4 cuboctahedra, faces with eight CuMg6Ga4Cu2 cuboctahedra, and faces with ten GaMg6Cu6 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.53–2.61 Å. In the third Ga site, Ga is bonded to six Mg, two equivalent Cu, and four equivalent Ga atoms to form GaMg6Ga4Cu2 cuboctahedra that share corners with six GaMg6Cu6 cuboctahedra, corners with twelve CuMg6Ga4Cu2 cuboctahedra, edges with six GaMg6Cu6 cuboctahedra, faces with eight equivalent GaMg6Ga4Cu2 cuboctahedra, and faces with ten CuMg6Ga4Cu2 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Zr5Sc5Ga6 by Materials Project

Sc5Zr5Ga6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.86–2.89 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.80–3.20 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 3-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.78–3.20 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.19 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.80–3.21 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to five Sc and four Zr atoms. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Sc and three Zr atoms. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sc and five Zr atoms.

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DOE OSTI2020

Materials Data on Pr2Ga5Au3 by Materials Project

Pr2Au3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six Au and ten Ga atoms. There are four shorter (3.37 Å) and two longer (3.47 Å) Pr–Au bond lengths. There are a spread of Pr–Ga bond distances ranging from 3.34–3.50 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Ga atoms. There are one shorter (2.52 Å) and four longer (2.62 Å) Au–Ga bond lengths. In the second Au site, Au is bonded to four equivalent Pr and eight Ga atoms to form distorted AuPr4Ga8 cuboctahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra. There are four shorter (2.64 Å) and four longer (3.11 Å) Au–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent AuPr4Ga8 cuboctahedra, corners with eight equivalent GaPr4Ga4Au4 cuboctahedra, edges with two equivalent AuPr4Ga8 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the second Ga site, Ga is bonded to four equivalent Pr and four equivalent Au atoms to form distorted GaPr4Au4 tetrahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with eight equivalent AuPr4Ga8 cuboctahedra, edges with two equivalent GaPr4Ga4Au4 cuboctahedra, edges with four equivalent GaPr4Au4 tetrahedra, and faces with four equivalent GaPr4Au4 tetrahedra. In the third Ga site, Ga is bonded in a distorted trigonal planar geometry to four equivalent Pr, three Au, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.64 Å. In the fourth Ga site, Ga is bonded to four equivalent Pr, four equivalent Au, and four equivalent Ga atoms to form GaPr4Ga4Au4 cuboctahedra that share corners with four equivalent GaPr4Ga4Au4 cuboctahedra, corners with twelve GaPr4Au4 tetrahedra, edges with two equivalent GaPr4Au4 tetrahedra, faces with four equivalent AuPr4Ga8 cuboctahedra, and faces with four equivalent GaPr4Ga4Au4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Ga8Ir3 by Materials Project

Lu3Ir3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form distorted face-sharing LuGa12 cuboctahedra. There are eight shorter (3.14 Å) and four longer (3.26 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Ir and eight Ga atoms. There are two shorter (2.93 Å) and two longer (2.95 Å) Lu–Ir bond lengths. There are four shorter (3.01 Å) and four longer (3.15 Å) Lu–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Lu and four equivalent Ga atoms. All Ir–Ga bond lengths are 2.61 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to two equivalent Lu and six Ga atoms. There are two shorter (2.56 Å) and four longer (2.59 Å) Ir–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Ir, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.67 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Lu, one Ir, and four Ga atoms. The Ga–Ga bond length is 2.52 Å.

36 MATERIALS SCIENCE↗