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DOE OSTI2020

Materials Data on Zr6Ga16Os7 by Materials Project

Zr6Os7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Os and eight Ga atoms. All Zr–Os bond lengths are 3.14 Å. There are four shorter (2.84 Å) and four longer (2.93 Å) Zr–Ga bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing OsZr4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.71 Å) Os–Ga bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Os–Ga bond lengths are 2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Os atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to three equivalent Zr and four Os atoms.

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Materials Data on Zr6Ga16Ir7 by Materials Project

Zr6Ir7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Ir and eight Ga atoms. All Zr–Ir bond lengths are 3.19 Å. There are four shorter (2.79 Å) and four longer (3.13 Å) Zr–Ga bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing IrZr4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Ir–Ga bond lengths. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ir–Ga bond lengths are 2.63 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Zr and three equivalent Ir atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Ir atoms.

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Materials Data on ZrIn by Materials Project

ZrIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to four equivalent Zr and eight equivalent In atoms to form distorted ZrZr4In8 cuboctahedra that share corners with twelve equivalent ZrZr4In8 cuboctahedra, edges with eight equivalent ZrZr4In8 cuboctahedra, edges with sixteen equivalent InZr8In4 cuboctahedra, faces with eight equivalent InZr8In4 cuboctahedra, and faces with ten equivalent ZrZr4In8 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å. All Zr–In bond lengths are 3.16 Å. In is bonded to eight equivalent Zr and four equivalent In atoms to form distorted InZr8In4 cuboctahedra that share corners with twelve equivalent InZr8In4 cuboctahedra, edges with eight equivalent InZr8In4 cuboctahedra, edges with sixteen equivalent ZrZr4In8 cuboctahedra, faces with eight equivalent ZrZr4In8 cuboctahedra, and faces with ten equivalent InZr8In4 cuboctahedra. All In–In bond lengths are 3.16 Å.

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Materials Data on ZrZn2Ge by Materials Project

ZrZn2Ge crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to eight Zn and four equivalent Ge atoms to form ZrZn8Ge4 cuboctahedra that share corners with eight equivalent ZrZn8Ge4 cuboctahedra, edges with four equivalent ZrZn8Ge4 cuboctahedra, edges with eight equivalent ZnZr4Zn8 cuboctahedra, faces with four equivalent ZnZr4Zn8 cuboctahedra, and faces with five equivalent ZrZn8Ge4 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.95 Å) Zr–Zn bond lengths. All Zr–Ge bond lengths are 2.92 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Zr and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.70 Å. In the second Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with eight equivalent ZrZn8Ge4 cuboctahedra, faces with four equivalent ZrZn8Ge4 cuboctahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.83 Å. Ge is bonded in a 12-coordinate geometry to four equivalent Zr atoms.

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Materials Data on ZrSO6 by Materials Project

ZrSO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. S is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.47 Å) and three longer (1.48 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.

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Materials Data on Zr6B(Cl3O4)6 by Materials Project

Zr6BCl18(O2)12 crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of twenty-four hydrogen peroxide molecules and two Zr6BCl18 clusters. In each Zr6BCl18 cluster, Zr is bonded to one B and five Cl atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.52 Å. There are one shorter (2.39 Å) and four longer (2.54 Å) Zr–Cl bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Zr atom. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Zr atoms.

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Materials Data on MgZr by Materials Project

ZrMg is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with eighteen equivalent MgMg6Zr6 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with eight equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.06 Å. All Mg–Zr bond lengths are 3.28 Å. Zr is bonded to six equivalent Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with eighteen equivalent ZrMg6Zr6 cuboctahedra, edges with six equivalent ZrMg6Zr6 cuboctahedra, edges with twelve equivalent MgMg6Zr6 cuboctahedra, faces with eight equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve equivalent MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.06 Å.

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Materials Data on LuZr3 by Materials Project

LuZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Zr atoms to form LuZr12 cuboctahedra that share corners with six equivalent LuZr12 cuboctahedra, corners with twelve equivalent ZrLu4Zr8 cuboctahedra, edges with eighteen equivalent ZrLu4Zr8 cuboctahedra, faces with eight equivalent LuZr12 cuboctahedra, and faces with twelve equivalent ZrLu4Zr8 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.30 Å) Lu–Zr bond lengths. Zr is bonded to four equivalent Lu and eight equivalent Zr atoms to form ZrLu4Zr8 cuboctahedra that share corners with four equivalent LuZr12 cuboctahedra, corners with fourteen equivalent ZrLu4Zr8 cuboctahedra, edges with six equivalent LuZr12 cuboctahedra, edges with twelve equivalent ZrLu4Zr8 cuboctahedra, faces with four equivalent LuZr12 cuboctahedra, and faces with sixteen equivalent ZrLu4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.22–3.36 Å.

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Materials Data on ZrReSi by Materials Project

ZrReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Zr–Re bond lengths. There are four shorter (2.74 Å) and one longer (2.84 Å) Zr–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Zr and four Si atoms. There are two shorter (2.48 Å) and two longer (2.66 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Re atoms. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Zr and three equivalent Re atoms.

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Materials Data on Y4ZrNi25 by Materials Project

Y4ZrNi25 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–3.15 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.81–3.13 Å. Zr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.77–3.13 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Y, one Zr, and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.81 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. There are two shorter (2.41 Å) and four longer (2.42 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three Y and six Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to one Y, two equivalent Zr, and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.72 Å. In the sixth Ni site, Ni is bonded to four equivalent Zr and eight Ni atoms to form NiZr4Ni8 cuboctahedra that share corners with sixteen NiY2Zr2Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiZr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the seventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form NiY4Ni8 cuboctahedra that share corners with sixteen NiZr4Ni8 cuboctahedra, edges with ten NiY2Zr2Ni8 cuboctahedra, and faces with ten NiY4Ni8 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Ni–Ni bond lengths. In the eighth Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å. In the ninth Ni site, Ni is bonded to two equivalent Y, two equivalent Zr, and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY2Zr2Ni8 cuboctahedra. There are one shorter (2.41 Å) and one longer (2.47 Å) Ni–Ni bond lengths. In the tenth Ni site, Ni is bonded to four Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å. In the eleventh Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiY4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.44 Å.

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Materials Data on ZrGaRh by Materials Project

ZrRhGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Rh and six equivalent Ga atoms. There are four shorter (2.81 Å) and one longer (2.88 Å) Zr–Rh bond lengths. There are two shorter (2.96 Å) and four longer (3.05 Å) Zr–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Rh–Ga bond lengths are 2.61 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Rh–Ga bond lengths are 2.69 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Rh atoms.

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Materials Data on ZrGaCo by Materials Project

ZrCoGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Co and six equivalent Ga atoms. There are four shorter (2.70 Å) and one longer (2.80 Å) Zr–Co bond lengths. There are two shorter (2.87 Å) and four longer (2.97 Å) Zr–Ga bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Co–Ga bond lengths are 2.47 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Co–Ga bond lengths are 2.61 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Co atoms.

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Materials Data on Zr6Zn16Cu7 by Materials Project

Zr6Cu7Zn16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Cu and eight Zn atoms. All Zr–Cu bond lengths are 3.12 Å. There are four shorter (2.91 Å) and four longer (3.05 Å) Zr–Zn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Zr and eight Zn atoms to form a mixture of distorted corner and face-sharing CuZr4Zn8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.68 Å) Cu–Zn bond lengths. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.53 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Zr, three equivalent Cu, and six Zn atoms. There are three shorter (2.72 Å) and three longer (2.83 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 4-coordinate geometry to three equivalent Zr, four Cu, and six Zn atoms. All Zn–Zn bond lengths are 2.92 Å.

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Materials Data on MgZr3 by Materials Project

MgZr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Zr atoms to form MgZr12 cuboctahedra that share corners with twelve equivalent MgZr12 cuboctahedra, edges with twenty-four equivalent ZrMg4Zr8 cuboctahedra, faces with six equivalent MgZr12 cuboctahedra, and faces with twelve equivalent ZrMg4Zr8 cuboctahedra. All Mg–Zr bond lengths are 3.16 Å. Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen equivalent ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å.

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Materials Data on Zr6Al16Rh7 by Materials Project

Zr6Rh7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Rh and eight Al atoms. All Zr–Rh bond lengths are 3.18 Å. There are four shorter (2.87 Å) and four longer (3.15 Å) Zr–Al bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr and eight Al atoms to form distorted RhZr4Al8 cuboctahedra that share corners with four equivalent RhZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Rh4 tetrahedra, edges with four equivalent AlZr3Rh4 tetrahedra, and faces with eight equivalent RhZr4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Rh–Al bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Rh–Al bond lengths are 2.57 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Rh atoms. In the second Al site, Al is bonded to three equivalent Zr and four Rh atoms to form distorted AlZr3Rh4 tetrahedra that share corners with six equivalent RhZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Rh4 tetrahedra, edges with three equivalent RhZr4Al8 cuboctahedra, edges with three equivalent AlZr3Rh4 tetrahedra, and faces with three equivalent AlZr3Rh4 tetrahedra.

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Materials Data on ZrAlPt by Materials Project

ZrPtAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Pt and six equivalent Al atoms. There are four shorter (2.85 Å) and one longer (2.87 Å) Zr–Pt bond lengths. There are two shorter (3.06 Å) and four longer (3.12 Å) Zr–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Al atoms. All Pt–Al bond lengths are 2.60 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Al atoms. All Pt–Al bond lengths are 2.70 Å. Al is bonded in a 4-coordinate geometry to six equivalent Zr and four Pt atoms.

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Materials Data on SmZr by Materials Project

SmZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to six equivalent Sm and six equivalent Zr atoms to form SmSm6Zr6 cuboctahedra that share corners with eighteen equivalent SmSm6Zr6 cuboctahedra, edges with six equivalent SmSm6Zr6 cuboctahedra, edges with twelve equivalent ZrSm6Zr6 cuboctahedra, faces with eight equivalent SmSm6Zr6 cuboctahedra, and faces with twelve equivalent ZrSm6Zr6 cuboctahedra. All Sm–Sm bond lengths are 3.40 Å. All Sm–Zr bond lengths are 3.39 Å. Zr is bonded to six equivalent Sm and six equivalent Zr atoms to form ZrSm6Zr6 cuboctahedra that share corners with eighteen equivalent ZrSm6Zr6 cuboctahedra, edges with six equivalent ZrSm6Zr6 cuboctahedra, edges with twelve equivalent SmSm6Zr6 cuboctahedra, faces with eight equivalent ZrSm6Zr6 cuboctahedra, and faces with twelve equivalent SmSm6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.

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Materials Data on ZrGaPt by Materials Project

PtGaZr crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Pt and six equivalent Ga atoms. There are four shorter (2.85 Å) and one longer (2.86 Å) Zr–Pt bond lengths. There are two shorter (3.04 Å) and four longer (3.10 Å) Zr–Ga bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Pt–Ga bond lengths are 2.62 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Pt–Ga bond lengths are 2.69 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Pt atoms.

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