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At least 1,315 records · Page 73
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DOE OSTI2020

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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Materials Data on ZrW2O11 by Materials Project

ZrW2O11 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.23 Å. W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.21 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Zr and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zr and two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one W atom. In the sixth O site, O is bonded in a single-bond geometry to one W atom.

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Materials Data on ZrMnO5F6 by Materials Project

ZrMn(OF2)3O2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four oxygen molecules and two ZrMn(OF2)3 ribbons oriented in the (0, 1, 0) direction. In each ZrMn(OF2)3 ribbon, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.02–2.23 Å. Mn is bonded in a 5-coordinate geometry to three O and two equivalent F atoms. There is one shorter (1.58 Å) and two longer (1.59 Å) Mn–O bond length. Both Mn–F bond lengths are 2.01 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mn atom. In the second O site, O is bonded in a single-bond geometry to one Mn atom. There are four inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. 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 150 degrees geometry to one Zr and one Mn atom. In the fourth F site, F is bonded in a single-bond geometry to one Zr atom.

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Materials Data on K8Zr6MnBr20 by Materials Project

K8Zr6MnBr20 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 (3.21 Å) and three longer (3.40 Å) K–Br bond lengths. Zr is bonded to one Mn and five Br atoms to form a mixture of edge and corner-sharing ZrMnBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–Mn bond length is 2.43 Å. There are four shorter (2.78 Å) and one longer (2.90 Å) Zr–Br bond lengths. Mn is bonded to six equivalent Zr atoms to form MnZr6 octahedra that share corners with six equivalent BrK4Zr square pyramids. 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 MnZr6 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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Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Zr and six equivalent Sn atoms. There are two shorter (3.18 Å) and four longer (3.39 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.01–3.37 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Zr atoms.

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Materials Data on Rb8Zr6BBr20 by Materials Project

Rb8Zr6BBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are one shorter (3.28 Å) and three longer (3.48 Å) Rb–Br bond lengths. Zr+2.50+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.33 Å. There are four shorter (2.75 Å) and one longer (2.95 Å) Zr–Br bond lengths. B3- is bonded to six equivalent Zr+2.50+ atoms to form BZr6 octahedra that share corners with six equivalent BrRb4Zr trigonal bipyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and one Zr+2.50+ atom to form distorted BrRb4Zr trigonal bipyramids that share a cornercorner with one BZr6 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 Br1- site, Br1- is bonded to four equivalent Rb1+ atoms to form corner-sharing BrRb4 tetrahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.

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Materials Data on HoZr by Materials Project

HoZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ho is bonded to six equivalent Ho and six equivalent Zr atoms to form HoHo6Zr6 cuboctahedra that share corners with eighteen equivalent HoHo6Zr6 cuboctahedra, edges with six equivalent HoHo6Zr6 cuboctahedra, edges with twelve equivalent ZrHo6Zr6 cuboctahedra, faces with eight equivalent HoHo6Zr6 cuboctahedra, and faces with twelve equivalent ZrHo6Zr6 cuboctahedra. All Ho–Ho bond lengths are 3.41 Å. All Ho–Zr bond lengths are 3.32 Å. Zr is bonded to six equivalent Ho and six equivalent Zr atoms to form ZrHo6Zr6 cuboctahedra that share corners with eighteen equivalent ZrHo6Zr6 cuboctahedra, edges with six equivalent ZrHo6Zr6 cuboctahedra, edges with twelve equivalent HoHo6Zr6 cuboctahedra, faces with eight equivalent ZrHo6Zr6 cuboctahedra, and faces with twelve equivalent HoHo6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.41 Å.

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Materials Data on Zr6Ga16Rh7 by Materials Project

Zr6Rh7Ga16 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 Ga atoms. All Zr–Rh bond lengths are 3.18 Å. There are four shorter (2.81 Å) and four longer (3.12 Å) Zr–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr and eight Ga atoms to form a mixture of distorted face and corner-sharing RhZr4Ga8 cuboctahedra. There are four shorter (2.55 Å) and four longer (2.72 Å) Rh–Ga bond lengths. In the second Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Rh–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 Rh atoms. In the second Ga site, Ga is bonded in a 4-coordinate geometry to three equivalent Zr and four Rh atoms.

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Materials Data on Zr3Ga by Materials Project

Zr3Ga 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 Ga atoms to form distorted ZrZr8Ga4 cuboctahedra that share corners with twelve equivalent ZrZr8Ga4 cuboctahedra, edges with eight equivalent GaZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Ga4 cuboctahedra, faces with four equivalent GaZr12 cuboctahedra, and faces with fourteen equivalent ZrZr8Ga4 cuboctahedra. All Zr–Zr bond lengths are 3.09 Å. All Zr–Ga bond lengths are 3.09 Å. Ga is bonded to twelve equivalent Zr atoms to form GaZr12 cuboctahedra that share corners with twelve equivalent GaZr12 cuboctahedra, edges with twenty-four equivalent ZrZr8Ga4 cuboctahedra, faces with six equivalent GaZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ga4 cuboctahedra.

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Materials Data on Zr3Ge by Materials Project

Zr3Ge 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 Ge atoms to form distorted ZrZr8Ge4 cuboctahedra that share corners with four equivalent GeZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Ge4 cuboctahedra, edges with six equivalent GeZr12 cuboctahedra, edges with twelve equivalent ZrZr8Ge4 cuboctahedra, faces with four equivalent GeZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Ge4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.00–3.14 Å. There are two shorter (3.06 Å) and two longer (3.07 Å) Zr–Ge bond lengths. Ge is bonded to twelve equivalent Zr atoms to form GeZr12 cuboctahedra that share corners with six equivalent GeZr12 cuboctahedra, corners with twelve equivalent ZrZr8Ge4 cuboctahedra, edges with eighteen equivalent ZrZr8Ge4 cuboctahedra, faces with eight equivalent GeZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Ge4 cuboctahedra.

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Materials Data on ThZr2 by Materials Project

ThZr2 is alpha La-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Zr atoms to form ThTh6Zr6 cuboctahedra that share corners with six equivalent ThTh6Zr6 cuboctahedra, corners with six equivalent ZrTh3Zr9 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with eighteen equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with twelve equivalent ZrTh3Zr9 cuboctahedra. All Th–Th bond lengths are 3.36 Å. All Th–Zr bond lengths are 3.32 Å. Zr is bonded to three equivalent Th and nine equivalent Zr atoms to form ZrTh3Zr9 cuboctahedra that share corners with three equivalent ThTh6Zr6 cuboctahedra, corners with nine equivalent ZrTh3Zr9 cuboctahedra, edges with nine equivalent ThTh6Zr6 cuboctahedra, edges with fifteen equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with twelve equivalent ZrTh3Zr9 cuboctahedra. There are three shorter (3.22 Å) and six longer (3.36 Å) Zr–Zr bond lengths.

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Materials Data on LuZr by Materials Project

LuZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Lu is bonded to six equivalent Lu and six equivalent Zr atoms to form LuLu6Zr6 cuboctahedra that share corners with eighteen equivalent LuLu6Zr6 cuboctahedra, edges with six equivalent LuLu6Zr6 cuboctahedra, edges with twelve equivalent ZrLu6Zr6 cuboctahedra, faces with eight equivalent LuLu6Zr6 cuboctahedra, and faces with twelve equivalent ZrLu6Zr6 cuboctahedra. All Lu–Lu bond lengths are 3.38 Å. All Lu–Zr bond lengths are 3.28 Å. Zr is bonded to six equivalent Lu and six equivalent Zr atoms to form ZrLu6Zr6 cuboctahedra that share corners with eighteen equivalent ZrLu6Zr6 cuboctahedra, edges with six equivalent ZrLu6Zr6 cuboctahedra, edges with twelve equivalent LuLu6Zr6 cuboctahedra, faces with eight equivalent ZrLu6Zr6 cuboctahedra, and faces with twelve equivalent LuLu6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.38 Å.

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Materials Data on Zr2FeB2Ru5 by Materials Project

Zr2FeRu5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to ten Ru and three equivalent B atoms. There are a spread of Zr–Ru bond distances ranging from 2.79–2.96 Å. There are one shorter (2.65 Å) and two longer (2.85 Å) Zr–B bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Zr, two equivalent Fe, and two equivalent B atoms. Both Ru–Fe bond lengths are 2.61 Å. Both Ru–B bond lengths are 2.22 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent B atoms. All Ru–B bond lengths are 2.25 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. B is bonded in a 9-coordinate geometry to three equivalent Zr and six Ru atoms.

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DOE OSTI2020

Materials Data on NdZr by Materials Project

NdZr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Zr atoms to form NdNd6Zr6 cuboctahedra that share corners with eighteen equivalent NdNd6Zr6 cuboctahedra, edges with six equivalent NdNd6Zr6 cuboctahedra, edges with twelve equivalent ZrNd6Zr6 cuboctahedra, faces with eight equivalent NdNd6Zr6 cuboctahedra, and faces with twelve equivalent ZrNd6Zr6 cuboctahedra. All Nd–Nd bond lengths are 3.41 Å. All Nd–Zr bond lengths are 3.43 Å. Zr is bonded to six equivalent Nd and six equivalent Zr atoms to form ZrNd6Zr6 cuboctahedra that share corners with eighteen equivalent ZrNd6Zr6 cuboctahedra, edges with six equivalent ZrNd6Zr6 cuboctahedra, edges with twelve equivalent NdNd6Zr6 cuboctahedra, faces with eight equivalent ZrNd6Zr6 cuboctahedra, and faces with twelve equivalent NdNd6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.41 Å.

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Materials Data on Zr3V by Materials Project

Zr3V 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 V atoms to form distorted ZrZr8V4 cuboctahedra that share corners with four equivalent VZr12 cuboctahedra, corners with fourteen equivalent ZrZr8V4 cuboctahedra, edges with six equivalent VZr12 cuboctahedra, edges with twelve equivalent ZrZr8V4 cuboctahedra, faces with four equivalent VZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8V4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.05–3.29 Å. There are two shorter (3.03 Å) and two longer (3.17 Å) Zr–V bond lengths. V is bonded to twelve equivalent Zr atoms to form VZr12 cuboctahedra that share corners with six equivalent VZr12 cuboctahedra, corners with twelve equivalent ZrZr8V4 cuboctahedra, edges with eighteen equivalent ZrZr8V4 cuboctahedra, faces with eight equivalent VZr12 cuboctahedra, and faces with twelve equivalent ZrZr8V4 cuboctahedra.

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DOE OSTI2020

Materials Data on Zr3Al by Materials Project

Zr3Al 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 Al atoms to form distorted ZrZr8Al4 cuboctahedra that share corners with four equivalent AlZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Al4 cuboctahedra, edges with six equivalent AlZr12 cuboctahedra, edges with twelve equivalent ZrZr8Al4 cuboctahedra, faces with four equivalent AlZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Al4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.02–3.20 Å. There are two shorter (3.08 Å) and two longer (3.11 Å) Zr–Al bond lengths. Al is bonded to twelve equivalent Zr atoms to form AlZr12 cuboctahedra that share corners with six equivalent AlZr12 cuboctahedra, corners with twelve equivalent ZrZr8Al4 cuboctahedra, edges with eighteen equivalent ZrZr8Al4 cuboctahedra, faces with eight equivalent AlZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Al4 cuboctahedra.

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Materials Data on Zr3Si by Materials Project

Zr3Si 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 Si atoms to form distorted ZrZr8Si4 cuboctahedra that share corners with four equivalent SiZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Si4 cuboctahedra, edges with six equivalent SiZr12 cuboctahedra, edges with twelve equivalent ZrZr8Si4 cuboctahedra, faces with four equivalent SiZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Si4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 2.95–3.17 Å. There are two shorter (3.01 Å) and two longer (3.06 Å) Zr–Si bond lengths. Si is bonded to twelve equivalent Zr atoms to form SiZr12 cuboctahedra that share corners with six equivalent SiZr12 cuboctahedra, corners with twelve equivalent ZrZr8Si4 cuboctahedra, edges with eighteen equivalent ZrZr8Si4 cuboctahedra, faces with eight equivalent SiZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Si4 cuboctahedra.

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