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DOE OSTI2020

Materials Data on MgZr3 by Materials Project

MgZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Zr atoms to form MgZr12 cuboctahedra that share corners with six equivalent MgZr12 cuboctahedra, corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eighteen equivalent ZrMg4Zr8 cuboctahedra, faces with eight equivalent MgZr12 cuboctahedra, and faces with twelve equivalent ZrMg4Zr8 cuboctahedra. There are six shorter (3.16 Å) and six longer (3.18 Å) Mg–Zr bond lengths. Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent MgZr12 cuboctahedra, corners with fourteen equivalent ZrMg4Zr8 cuboctahedra, edges with six equivalent MgZr12 cuboctahedra, edges with twelve equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with sixteen equivalent ZrMg4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.15–3.21 Å.

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DOE OSTI2020

Materials Data on TmZr by Materials Project

TmZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tm is bonded to six equivalent Tm and six equivalent Zr atoms to form TmTm6Zr6 cuboctahedra that share corners with eighteen equivalent TmTm6Zr6 cuboctahedra, edges with six equivalent TmTm6Zr6 cuboctahedra, edges with twelve equivalent ZrTm6Zr6 cuboctahedra, faces with eight equivalent TmTm6Zr6 cuboctahedra, and faces with twelve equivalent ZrTm6Zr6 cuboctahedra. All Tm–Tm bond lengths are 3.39 Å. All Tm–Zr bond lengths are 3.30 Å. Zr is bonded to six equivalent Tm and six equivalent Zr atoms to form ZrTm6Zr6 cuboctahedra that share corners with eighteen equivalent ZrTm6Zr6 cuboctahedra, edges with six equivalent ZrTm6Zr6 cuboctahedra, edges with twelve equivalent TmTm6Zr6 cuboctahedra, faces with eight equivalent ZrTm6Zr6 cuboctahedra, and faces with twelve equivalent TmTm6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.39 Å.

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DOE OSTI2020

Materials Data on HfZr by Materials Project

HfZr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf and six equivalent Zr atoms to form HfHf6Zr6 cuboctahedra that share corners with eighteen equivalent HfHf6Zr6 cuboctahedra, edges with six equivalent HfHf6Zr6 cuboctahedra, edges with twelve equivalent ZrHf6Zr6 cuboctahedra, faces with eight equivalent HfHf6Zr6 cuboctahedra, and faces with twelve equivalent ZrHf6Zr6 cuboctahedra. All Hf–Hf bond lengths are 3.22 Å. All Hf–Zr bond lengths are 3.17 Å. Zr is bonded to six equivalent Hf and six equivalent Zr atoms to form ZrHf6Zr6 cuboctahedra that share corners with eighteen equivalent ZrHf6Zr6 cuboctahedra, edges with six equivalent ZrHf6Zr6 cuboctahedra, edges with twelve equivalent HfHf6Zr6 cuboctahedra, faces with eight equivalent ZrHf6Zr6 cuboctahedra, and faces with twelve equivalent HfHf6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.22 Å.

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DOE OSTI2020

Materials Data on ZrTi2 by Materials Project

ZrTi2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to two equivalent Zr and twelve equivalent Ti atoms. Both Zr–Zr bond lengths are 3.00 Å. All Zr–Ti bond lengths are 3.12 Å. Ti is bonded in a 11-coordinate geometry to six equivalent Zr and five equivalent Ti atoms. There are three shorter (2.73 Å) and two longer (3.00 Å) Ti–Ti bond lengths.

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Materials Data on ZrCd by Materials Project

ZrCd crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cd atoms to form ZrZr8Cd4 cuboctahedra that share corners with four equivalent ZrZr8Cd4 cuboctahedra, corners with eight equivalent CdZr4Cd8 cuboctahedra, edges with eight equivalent ZrZr8Cd4 cuboctahedra, edges with sixteen equivalent CdZr4Cd8 cuboctahedra, faces with six equivalent CdZr4Cd8 cuboctahedra, and faces with twelve equivalent ZrZr8Cd4 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.16 Å) Zr–Zr bond lengths. All Zr–Cd bond lengths are 3.23 Å. Cd is bonded to four equivalent Zr and eight equivalent Cd atoms to form CdZr4Cd8 cuboctahedra that share corners with four equivalent CdZr4Cd8 cuboctahedra, corners with eight equivalent ZrZr8Cd4 cuboctahedra, edges with eight equivalent CdZr4Cd8 cuboctahedra, edges with sixteen equivalent ZrZr8Cd4 cuboctahedra, faces with six equivalent ZrZr8Cd4 cuboctahedra, and faces with twelve equivalent CdZr4Cd8 cuboctahedra. There are four shorter (3.11 Å) and four longer (3.16 Å) Cd–Cd bond lengths.

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DOE OSTI2020

Materials Data on Zr2Cd by Materials Project

Zr2Cd is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Cd atoms to form ZrZr8Cd4 cuboctahedra that share corners with four equivalent CdZr8Cd4 cuboctahedra, corners with eight equivalent ZrZr8Cd4 cuboctahedra, edges with twelve equivalent ZrZr8Cd4 cuboctahedra, edges with twelve equivalent CdZr8Cd4 cuboctahedra, faces with five equivalent CdZr8Cd4 cuboctahedra, and faces with thirteen equivalent ZrZr8Cd4 cuboctahedra. There are four shorter (3.13 Å) and four longer (3.17 Å) Zr–Zr bond lengths. All Zr–Cd bond lengths are 3.21 Å. Cd is bonded to eight equivalent Zr and four equivalent Cd atoms to form CdZr8Cd4 cuboctahedra that share corners with four equivalent CdZr8Cd4 cuboctahedra, corners with eight equivalent ZrZr8Cd4 cuboctahedra, edges with twenty-four equivalent ZrZr8Cd4 cuboctahedra, faces with eight equivalent CdZr8Cd4 cuboctahedra, and faces with ten equivalent ZrZr8Cd4 cuboctahedra. All Cd–Cd bond lengths are 3.13 Å.

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Materials Data on ZrGa5Co by Materials Project

ZrCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with four equivalent ZrGa12 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Zr–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.44 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.92 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with four equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra.

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Materials Data on ZrSc by Materials Project

ScZr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sc is bonded to six equivalent Sc and six equivalent Zr atoms to form ScZr6Sc6 cuboctahedra that share corners with eighteen equivalent ScZr6Sc6 cuboctahedra, edges with six equivalent ScZr6Sc6 cuboctahedra, edges with twelve equivalent ZrZr6Sc6 cuboctahedra, faces with eight equivalent ScZr6Sc6 cuboctahedra, and faces with twelve equivalent ZrZr6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.27 Å. All Sc–Zr bond lengths are 3.19 Å. Zr is bonded to six equivalent Sc and six equivalent Zr atoms to form ZrZr6Sc6 cuboctahedra that share corners with eighteen equivalent ZrZr6Sc6 cuboctahedra, edges with six equivalent ZrZr6Sc6 cuboctahedra, edges with twelve equivalent ScZr6Sc6 cuboctahedra, faces with eight equivalent ZrZr6Sc6 cuboctahedra, and faces with twelve equivalent ScZr6Sc6 cuboctahedra. All Zr–Zr bond lengths are 3.27 Å.

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Materials Data on Zr4NbGa3 by Materials Project

Zr4NbGa3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to two equivalent Nb and six Ga atoms. Both Zr–Nb bond lengths are 3.43 Å. There are a spread of Zr–Ga bond distances ranging from 2.87–3.09 Å. Nb is bonded in a 6-coordinate geometry to eight equivalent Zr, two equivalent Nb, and four equivalent Ga atoms. Both Nb–Nb bond lengths are 2.67 Å. All Nb–Ga bond lengths are 2.77 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Nb atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.67 Å.

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DOE OSTI2020

Materials Data on MgZr by Materials Project

ZrMg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight equivalent Zr atoms to form MgMg4Zr8 cuboctahedra that share corners with twelve equivalent MgMg4Zr8 cuboctahedra, edges with eight equivalent MgMg4Zr8 cuboctahedra, edges with sixteen equivalent ZrMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg8Zr4 cuboctahedra, and faces with ten equivalent MgMg4Zr8 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å. All Mg–Zr bond lengths are 3.16 Å. Zr is bonded to eight equivalent Mg and four equivalent Zr atoms to form ZrMg8Zr4 cuboctahedra that share corners with twelve equivalent ZrMg8Zr4 cuboctahedra, edges with eight equivalent ZrMg8Zr4 cuboctahedra, edges with sixteen equivalent MgMg4Zr8 cuboctahedra, faces with eight equivalent MgMg4Zr8 cuboctahedra, and faces with ten equivalent ZrMg8Zr4 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å.

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Materials Data on ZrU by Materials Project

UZr is Protactinium-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U is bonded in a 10-coordinate geometry to six equivalent U and four equivalent Zr atoms. There are four shorter (3.02 Å) and two longer (3.04 Å) U–U bond lengths. All U–Zr bond lengths are 3.14 Å. Zr is bonded in a 10-coordinate geometry to four equivalent U and six equivalent Zr atoms. There are four shorter (3.02 Å) and two longer (3.04 Å) Zr–Zr bond lengths.

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Materials Data on K8Zr6BeBr20 by Materials Project

K8BeZr6Br20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.15 Å) and three longer (3.37 Å) K–Br bond lengths. Be is bonded to six equivalent Zr atoms to form BeZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. All Be–Zr bond lengths are 2.40 Å. Zr is bonded to one Be and five Br atoms to form a mixture of corner and edge-sharing ZrBeBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.75 Å) and one longer (2.88 Å) Zr–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent K and one Zr atom to form distorted BrK4Zr square pyramids that share a cornercorner with one BeZr6 octahedra, corners with four equivalent BrK4 tetrahedra, and edges with four equivalent BrK4Zr square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent K atoms to form corner-sharing BrK4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.

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DOE OSTI2020

Materials Data on Rb8Zr6BeBr20 by Materials Project

Rb8BeZr6Br20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to four Br atoms. There are one shorter (3.27 Å) and three longer (3.46 Å) Rb–Br bond lengths. Be is bonded to six equivalent Zr atoms to form BeZr6 octahedra that share corners with six equivalent BrRb4Zr trigonal bipyramids. All Be–Zr bond lengths are 2.40 Å. Zr is bonded to one Be and five Br atoms to form a mixture of corner and edge-sharing ZrBeBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.75 Å) and one longer (2.92 Å) Zr–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded to four equivalent Rb and one Zr atom to form distorted BrRb4Zr trigonal bipyramids that share a cornercorner with one BeZr6 octahedra, corners with four equivalent BrRb4 tetrahedra, and edges with four equivalent BrRb4Zr trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br site, Br is bonded to four equivalent Rb atoms to form corner-sharing BrRb4 tetrahedra. In the third Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Zr atoms.

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Materials Data on Zr3Cd by Materials Project

Zr3Cd 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 Cd atoms to form ZrZr8Cd4 cuboctahedra that share corners with twelve equivalent ZrZr8Cd4 cuboctahedra, edges with eight equivalent CdZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Cd4 cuboctahedra, faces with four equivalent CdZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Cd4 cuboctahedra. All Zr–Zr bond lengths are 3.16 Å. All Zr–Cd bond lengths are 3.16 Å. Cd is bonded to twelve equivalent Zr atoms to form CdZr12 cuboctahedra that share corners with twelve equivalent CdZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Cd4 cuboctahedra, faces with six equivalent CdZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Cd4 cuboctahedra.

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Materials Data on Zr3Sc by Materials Project

ScZr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Zr atoms to form ScZr12 cuboctahedra that share corners with six equivalent ScZr12 cuboctahedra, corners with twelve equivalent ZrZr8Sc4 cuboctahedra, edges with eighteen equivalent ZrZr8Sc4 cuboctahedra, faces with eight equivalent ScZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Sc4 cuboctahedra. There are six shorter (3.19 Å) and six longer (3.25 Å) Sc–Zr bond lengths. Zr is bonded to four equivalent Sc and eight equivalent Zr atoms to form ZrZr8Sc4 cuboctahedra that share corners with four equivalent ScZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Sc4 cuboctahedra, edges with six equivalent ScZr12 cuboctahedra, edges with twelve equivalent ZrZr8Sc4 cuboctahedra, faces with four equivalent ScZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Sc4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.26 Å.

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Materials Data on GdZr by Materials Project

GdZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Gd is bonded to six equivalent Gd and six equivalent Zr atoms to form GdGd6Zr6 cuboctahedra that share corners with eighteen equivalent GdGd6Zr6 cuboctahedra, edges with six equivalent GdGd6Zr6 cuboctahedra, edges with twelve equivalent ZrGd6Zr6 cuboctahedra, faces with eight equivalent GdGd6Zr6 cuboctahedra, and faces with twelve equivalent ZrGd6Zr6 cuboctahedra. All Gd–Gd bond lengths are 3.39 Å. All Gd–Zr bond lengths are 3.35 Å. Zr is bonded to six equivalent Gd and six equivalent Zr atoms to form ZrGd6Zr6 cuboctahedra that share corners with eighteen equivalent ZrGd6Zr6 cuboctahedra, edges with six equivalent ZrGd6Zr6 cuboctahedra, edges with twelve equivalent GdGd6Zr6 cuboctahedra, faces with eight equivalent ZrGd6Zr6 cuboctahedra, and faces with twelve equivalent GdGd6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.39 Å.

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Materials Data on Zr3Ta by Materials Project

Zr3Ta 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 Ta atoms to form ZrZr8Ta4 cuboctahedra that share corners with twelve equivalent ZrZr8Ta4 cuboctahedra, edges with eight equivalent TaZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Ta4 cuboctahedra, faces with four equivalent TaZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Ta4 cuboctahedra. All Zr–Zr bond lengths are 3.15 Å. All Zr–Ta bond lengths are 3.15 Å. Ta is bonded to twelve equivalent Zr atoms to form TaZr12 cuboctahedra that share corners with twelve equivalent TaZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Ta4 cuboctahedra, faces with six equivalent TaZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ta4 cuboctahedra.

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Materials Data on MgZr2 by Materials Project

MgZr2 is alpha Samarium-derived structured and crystallizes in the trigonal R-3m 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 six equivalent MgMg6Zr6 cuboctahedra, corners with twelve equivalent ZrMg3Zr9 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg3Zr9 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fourteen equivalent ZrMg3Zr9 cuboctahedra. All Mg–Mg bond lengths are 3.24 Å. All Mg–Zr bond lengths are 3.25 Å. Zr is bonded to three equivalent Mg and nine equivalent Zr atoms to form ZrMg3Zr9 cuboctahedra that share corners with six equivalent MgMg6Zr6 cuboctahedra, corners with nine equivalent ZrMg3Zr9 cuboctahedra, edges with six equivalent MgMg6Zr6 cuboctahedra, edges with fifteen equivalent ZrMg3Zr9 cuboctahedra, faces with seven equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg3Zr9 cuboctahedra. There are three shorter (3.10 Å) and six longer (3.24 Å) Zr–Zr bond lengths.

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