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DOE OSTI2020

Materials Data on Zr3Fe3C by Materials Project

Zr3Fe3C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 2-coordinate geometry to six Fe and two equivalent C atoms. There are a spread of Zr–Fe bond distances ranging from 2.93–3.00 Å. Both Zr–C bond lengths are 2.28 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Zr and six equivalent Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent FeZr6Fe6 cuboctahedra, edges with six equivalent CZr6 octahedra, and faces with fourteen FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å. In the second Fe site, Fe is bonded to six equivalent Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with nine FeZr6Fe6 cuboctahedra, corners with three equivalent CZr6 octahedra, faces with thirteen FeZr6Fe6 cuboctahedra, and faces with three equivalent CZr6 octahedra. The corner-sharing octahedral tilt angles are 43°. All Fe–Fe bond lengths are 2.38 Å. C is bonded to six equivalent Zr atoms to form CZr6 octahedra that share corners with six equivalent FeZr6Fe6 cuboctahedra, corners with six equivalent CZr6 octahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with six equivalent FeZr6Fe6 cuboctahedra. The corner-sharing octahedral tilt angles are 47°.

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Materials Data on Zr3Co by Materials Project

Zr3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Co atoms to form distorted ZrZr8Co4 cuboctahedra that share corners with four equivalent CoZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Co4 cuboctahedra, edges with six equivalent CoZr12 cuboctahedra, edges with twelve equivalent ZrZr8Co4 cuboctahedra, faces with four equivalent CoZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Co4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 2.87–3.19 Å. There are two shorter (2.95 Å) and two longer (3.03 Å) Zr–Co bond lengths. Co is bonded to twelve equivalent Zr atoms to form CoZr12 cuboctahedra that share corners with six equivalent CoZr12 cuboctahedra, corners with twelve equivalent ZrZr8Co4 cuboctahedra, edges with eighteen equivalent ZrZr8Co4 cuboctahedra, faces with eight equivalent CoZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Co4 cuboctahedra.

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Materials Data on Pr4ZrCo25 by Materials Project

Pr4ZrCo25 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.91–3.26 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.20 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.74–3.18 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, one Zr, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.87 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Co atoms. There are four shorter (2.44 Å) and two longer (2.48 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Pr, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.62 Å. In the sixth Co site, Co is bonded to four equivalent Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr4Co8 cuboctahedra, edges with ten CoPr2Zr2Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.40 Å. In the ninth Co site, Co is bonded to two equivalent Pr, two equivalent Zr, and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr2Zr2Co8 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.60 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. In the eleventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å.

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Materials Data on ZrO2F5 by Materials Project

ZrO2F5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two oxygen molecules and one ZrF5 sheet oriented in the (0, 1, 0) direction. In the ZrF5 sheet, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.18 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the third F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms.

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Materials Data on ErZr by Materials Project

ErZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Er is bonded to six equivalent Er and six equivalent Zr atoms to form ErEr6Zr6 cuboctahedra that share corners with eighteen equivalent ErEr6Zr6 cuboctahedra, edges with six equivalent ErEr6Zr6 cuboctahedra, edges with twelve equivalent ZrEr6Zr6 cuboctahedra, faces with eight equivalent ErEr6Zr6 cuboctahedra, and faces with twelve equivalent ZrEr6Zr6 cuboctahedra. All Er–Er bond lengths are 3.40 Å. All Er–Zr bond lengths are 3.31 Å. Zr is bonded to six equivalent Er and six equivalent Zr atoms to form ZrEr6Zr6 cuboctahedra that share corners with eighteen equivalent ZrEr6Zr6 cuboctahedra, edges with six equivalent ZrEr6Zr6 cuboctahedra, edges with twelve equivalent ErEr6Zr6 cuboctahedra, faces with eight equivalent ZrEr6Zr6 cuboctahedra, and faces with twelve equivalent ErEr6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.

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Materials Data on Zr6Al7Cu16 by Materials Project

Zr6Cu16Al7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight Cu and four equivalent Al atoms. There are four shorter (2.92 Å) and four longer (2.93 Å) Zr–Cu bond lengths. All Zr–Al bond lengths are 3.05 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 7-coordinate geometry to three equivalent Zr, six Cu, and four Al atoms. There are three shorter (2.66 Å) and three longer (2.86 Å) Cu–Cu bond lengths. There are one shorter (2.48 Å) and three longer (2.64 Å) Cu–Al bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Zr, six Cu, and three equivalent Al atoms. All Cu–Cu bond lengths are 2.68 Å. All Cu–Al bond lengths are 2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. In the second Al site, Al is bonded to four equivalent Zr and eight Cu atoms to form a mixture of distorted face and corner-sharing AlZr4Cu8 cuboctahedra.

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Materials Data on Zr6Ga16Ru7 by Materials Project

Zr6Ru7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Ru and eight Ga atoms. All Zr–Ru bond lengths are 3.15 Å. There are four shorter (2.83 Å) and four longer (3.01 Å) Zr–Ga bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted corner and face-sharing RuZr4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Ru–Ga bond lengths. In the second Ru site, Ru is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.62 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 Ru atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Ru atoms.

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Materials Data on HfZr3 by Materials Project

HfZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve equivalent Zr atoms to form HfZr12 cuboctahedra that share corners with six equivalent HfZr12 cuboctahedra, corners with twelve equivalent ZrHf4Zr8 cuboctahedra, edges with eighteen equivalent ZrHf4Zr8 cuboctahedra, faces with eight equivalent HfZr12 cuboctahedra, and faces with twelve equivalent ZrHf4Zr8 cuboctahedra. There are six shorter (3.18 Å) and six longer (3.23 Å) Hf–Zr bond lengths. Zr is bonded to four equivalent Hf and eight equivalent Zr atoms to form ZrHf4Zr8 cuboctahedra that share corners with four equivalent HfZr12 cuboctahedra, corners with fourteen equivalent ZrHf4Zr8 cuboctahedra, edges with six equivalent HfZr12 cuboctahedra, edges with twelve equivalent ZrHf4Zr8 cuboctahedra, faces with four equivalent HfZr12 cuboctahedra, and faces with sixteen equivalent ZrHf4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.19–3.23 Å.

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Materials Data on Zr2H3Pd by Materials Project

Zr2PdH3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded in a 1-coordinate geometry to four equivalent Pd and five H atoms. All Zr–Pd bond lengths are 3.00 Å. There are one shorter (1.97 Å) and four longer (2.12 Å) Zr–H bond lengths. Pd is bonded to eight equivalent Zr and four equivalent H atoms to form PdZr8H4 cuboctahedra that share corners with sixteen equivalent HZr4 tetrahedra, edges with eight equivalent HZr4 tetrahedra, and faces with eight equivalent PdZr8H4 cuboctahedra. All Pd–H bond lengths are 2.27 Å. There are two inequivalent H sites. In the first H site, H is bonded in a linear geometry to two equivalent Zr and four equivalent Pd atoms. In the second H site, H is bonded to four equivalent Zr atoms to form HZr4 tetrahedra that share corners with eight equivalent PdZr8H4 cuboctahedra, corners with four equivalent HZr4 tetrahedra, edges with four equivalent PdZr8H4 cuboctahedra, and edges with four equivalent HZr4 tetrahedra.

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Materials Data on PmZr by Materials Project

PmZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pm is bonded to six equivalent Pm and six equivalent Zr atoms to form PmPm6Zr6 cuboctahedra that share corners with eighteen equivalent PmPm6Zr6 cuboctahedra, edges with six equivalent PmPm6Zr6 cuboctahedra, edges with twelve equivalent ZrPm6Zr6 cuboctahedra, faces with eight equivalent PmPm6Zr6 cuboctahedra, and faces with twelve equivalent ZrPm6Zr6 cuboctahedra. All Pm–Pm bond lengths are 3.40 Å. All Pm–Zr bond lengths are 3.41 Å. Zr is bonded to six equivalent Pm and six equivalent Zr atoms to form ZrPm6Zr6 cuboctahedra that share corners with eighteen equivalent ZrPm6Zr6 cuboctahedra, edges with six equivalent ZrPm6Zr6 cuboctahedra, edges with twelve equivalent PmPm6Zr6 cuboctahedra, faces with eight equivalent ZrPm6Zr6 cuboctahedra, and faces with twelve equivalent PmPm6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.

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Materials Data on ZrGaNi by Materials Project

ZrNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.72 Å) and one longer (2.78 Å) Zr–Ni bond lengths. There are two shorter (2.90 Å) and four longer (3.00 Å) Zr–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.58 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Ni atoms.

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Materials Data on ZrOF4 by Materials Project

ZrOF4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to two equivalent O and six F atoms. Both Zr–O bond lengths are 2.37 Å. There are a spread of Zr–F bond distances ranging from 1.95–2.22 Å. O is bonded in a linear geometry to two equivalent Zr atoms. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a linear geometry to two equivalent Zr atoms.

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Materials Data on Zr6Ga16Pt7 by Materials Project

Zr6Pt7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Pt and eight Ga atoms. All Zr–Pt bond lengths are 3.22 Å. There are four shorter (2.87 Å) and four longer (3.20 Å) Zr–Ga bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing PtZr4Ga8 cuboctahedra. There are four shorter (2.56 Å) and four longer (2.75 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.61 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 Pt atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Pt atoms.

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Materials Data on ZrTi by Materials Project

TiZr 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 Ti atoms to form distorted ZrZr4Ti8 cuboctahedra that share corners with twelve equivalent ZrZr4Ti8 cuboctahedra, edges with eight equivalent ZrZr4Ti8 cuboctahedra, edges with sixteen equivalent TiZr8Ti4 cuboctahedra, faces with eight equivalent TiZr8Ti4 cuboctahedra, and faces with ten equivalent ZrZr4Ti8 cuboctahedra. All Zr–Zr bond lengths are 3.11 Å. All Zr–Ti bond lengths are 3.04 Å. Ti is bonded to eight equivalent Zr and four equivalent Ti atoms to form distorted TiZr8Ti4 cuboctahedra that share corners with twelve equivalent TiZr8Ti4 cuboctahedra, edges with eight equivalent TiZr8Ti4 cuboctahedra, edges with sixteen equivalent ZrZr4Ti8 cuboctahedra, faces with eight equivalent ZrZr4Ti8 cuboctahedra, and faces with ten equivalent TiZr8Ti4 cuboctahedra. All Ti–Ti bond lengths are 3.11 Å.

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Materials Data on Zr3Mn by Materials Project

MnZr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Mn atoms to form ZrZr8Mn4 cuboctahedra that share corners with twelve equivalent ZrZr8Mn4 cuboctahedra, edges with eight equivalent MnZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Mn4 cuboctahedra, faces with four equivalent MnZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Mn4 cuboctahedra. All Zr–Zr bond lengths are 3.09 Å. All Zr–Mn bond lengths are 3.09 Å. Mn is bonded to twelve equivalent Zr atoms to form MnZr12 cuboctahedra that share corners with twelve equivalent MnZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Mn4 cuboctahedra, faces with six equivalent MnZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Mn4 cuboctahedra.

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Materials Data on Zr3Sn by Materials Project

Zr3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Sn atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent SnZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Sn4 cuboctahedra, edges with six equivalent SnZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sn4 cuboctahedra, faces with four equivalent SnZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Sn4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.19 Å. There are two shorter (3.16 Å) and two longer (3.18 Å) Zr–Sn bond lengths. Sn is bonded to twelve equivalent Zr atoms to form SnZr12 cuboctahedra that share corners with six equivalent SnZr12 cuboctahedra, corners with twelve equivalent ZrZr8Sn4 cuboctahedra, edges with eighteen equivalent ZrZr8Sn4 cuboctahedra, faces with eight equivalent SnZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sn4 cuboctahedra.

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Materials Data on ZrZnGe by Materials Project

ZrZnGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Zn and six equivalent Ge atoms. There are one shorter (2.60 Å) and four longer (2.91 Å) Zr–Zn bond lengths. There are two shorter (3.00 Å) and four longer (3.03 Å) Zr–Ge bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to six equivalent Zr and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.48 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ge atoms. All Zn–Ge bond lengths are 2.79 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Zr and four Zn atoms.

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Materials Data on DyZr by Materials Project

DyZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to six equivalent Dy and six equivalent Zr atoms to form DyDy6Zr6 cuboctahedra that share corners with eighteen equivalent DyDy6Zr6 cuboctahedra, edges with six equivalent DyDy6Zr6 cuboctahedra, edges with twelve equivalent ZrDy6Zr6 cuboctahedra, faces with eight equivalent DyDy6Zr6 cuboctahedra, and faces with twelve equivalent ZrDy6Zr6 cuboctahedra. All Dy–Dy bond lengths are 3.40 Å. All Dy–Zr bond lengths are 3.35 Å. Zr is bonded to six equivalent Dy and six equivalent Zr atoms to form ZrDy6Zr6 cuboctahedra that share corners with eighteen equivalent ZrDy6Zr6 cuboctahedra, edges with six equivalent ZrDy6Zr6 cuboctahedra, edges with twelve equivalent DyDy6Zr6 cuboctahedra, faces with eight equivalent ZrDy6Zr6 cuboctahedra, and faces with twelve equivalent DyDy6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.40 Å.

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