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At least 1,117 records · Page 62
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DOE OSTI2020

Materials Data on LiZr2O4 by Materials Project

LiZr2O4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–1.98 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Zr–O bond distances ranging from 2.18–2.23 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Zr+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Zr+3.50+ atoms to form distorted corner-sharing OLiZr3 tetrahedra.

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Materials Data on Zr5Sn3O by Materials Project

Zr5Sn3O crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent O atoms. There are a spread of Zr–Sn bond distances ranging from 2.97–3.25 Å. Both Zr–O bond lengths are 2.43 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 2.97 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. O is bonded to six equivalent Zr atoms to form face-sharing OZr6 octahedra.

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Materials Data on Zr5GaPb3 by Materials Project

Zr5GaPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.12 Å. In the second Zr site, Zr is bonded to two equivalent Ga and five equivalent Pb atoms to form a mixture of distorted edge, corner, and face-sharing ZrGa2Pb5 pentagonal bipyramids. Both Zr–Ga bond lengths are 2.76 Å. There are a spread of Zr–Pb bond distances ranging from 3.03–3.20 Å. Ga is bonded to six equivalent Zr atoms to form face-sharing GaZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr5Sb3O by Materials Project

Zr5Sb3O crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five equivalent Sb3- and two equivalent O2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.93–3.24 Å. Both Zr–O bond lengths are 2.43 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 2.96 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. O2- is bonded to six equivalent Zr+2.20+ atoms to form face-sharing OZr6 octahedra.

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Materials Data on Zr5NiSb9 by Materials Project

Zr5NiSb9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 3.05–3.12 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.22 Å. Ni2+ is bonded in a rectangular see-saw-like geometry to four equivalent Sb+2.33- atoms. All Ni–Sb bond lengths are 2.54 Å. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four Zr+3.80+, one Ni2+, and three equivalent Sb+2.33- atoms. There are one shorter (2.98 Å) and two longer (3.04 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms.

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Materials Data on Zr4Pd2N by Materials Project

Zr4Pd2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pd atoms. All Zr–Pd bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent N atoms. Both Zr–Pd bond lengths are 2.87 Å. Both Zr–N bond lengths are 2.33 Å. Pd is bonded in a 9-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 35°.

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Materials Data on Zr4Ir2N by Materials Project

Zr4Ir2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Zr–Ir bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ir and two equivalent N atoms. Both Zr–Ir bond lengths are 2.84 Å. Both Zr–N bond lengths are 2.33 Å. Ir is bonded in a 9-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°.

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Materials Data on Zr4Ru2N by Materials Project

Zr4Ru2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ru atoms. All Zr–Ru bond lengths are 2.72 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two equivalent N atoms. Both Zr–Ru bond lengths are 2.88 Å. Both Zr–N bond lengths are 2.32 Å. Ru is bonded in a 12-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 37°.

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Materials Data on K3Zr2S(O2F3)3 by Materials Project

K3Zr2S(O2F3)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to one O and seven F atoms. The K–O bond length is 3.13 Å. There are a spread of K–F bond distances ranging from 2.64–3.21 Å. In the second K site, K is bonded in a 8-coordinate geometry to three O and five F atoms. There are one shorter (2.85 Å) and two longer (2.88 Å) K–O bond lengths. There are a spread of K–F bond distances ranging from 2.73–3.02 Å. In the third K site, K is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of K–O bond distances ranging from 2.91–3.01 Å. Both K–F bond lengths are 2.77 Å. Zr is bonded in a 8-coordinate geometry to one O and seven F atoms. The Zr–O bond length is 2.24 Å. There are a spread of Zr–F bond distances ranging from 2.02–2.24 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one K and one Zr atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. There are six 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 1-coordinate geometry to three K and one Zr atom. In the third F site, F is bonded in a tetrahedral geometry to two K and two equivalent Zr atoms. In the fourth F site, F is bonded in a linear geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a distorted trigonal non-coplanar geometry to two K and one Zr atom. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Zr atoms.

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Materials Data on Zr4Pt2N by Materials Project

Zr4Pt2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. All Zr–Pt bond lengths are 2.81 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Pt and two equivalent N atoms. There are two shorter (2.80 Å) and two longer (3.28 Å) Zr–Pt bond lengths. Both Zr–N bond lengths are 2.34 Å. Pt is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 36°.

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Materials Data on Zr4FeSe8 by Materials Project

Zr4FeSe8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with two equivalent FeSe6 octahedra, edges with six ZrSe6 octahedra, and a faceface with one FeSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Zr–Se bond distances ranging from 2.69–2.76 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four equivalent FeSe6 octahedra and edges with six ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Zr–Se bond distances ranging from 2.68–2.75 Å. Fe2+ is bonded to six Se2- atoms to form FeSe6 octahedra that share corners with twelve ZrSe6 octahedra and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are four shorter (2.62 Å) and two longer (2.65 Å) Fe–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Zr+3.50+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Zr+3.50+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Zr+3.50+ and one Fe2+ atom.

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Materials Data on Zr4Fe2N by Materials Project

Zr4Fe2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.65 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.87 Å) and two longer (3.17 Å) Zr–Fe bond lengths. Both Zr–N bond lengths are 2.28 Å. Fe is bonded in a 12-coordinate geometry to nine Zr and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.91 Å. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.

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Materials Data on Zr3HC2 by Materials Project

Zr3C2H is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Zr+2.33+ sites. In the first Zr+2.33+ site, Zr+2.33+ is bonded to six equivalent C4- atoms to form ZrC6 octahedra that share corners with six equivalent ZrH3C3 octahedra and edges with twelve ZrC6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zr–C bond lengths are 2.40 Å. In the second Zr+2.33+ site, Zr+2.33+ is bonded to three equivalent C4- and three equivalent H1+ atoms to form a mixture of edge and corner-sharing ZrH3C3 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. All Zr–C bond lengths are 2.27 Å. All Zr–H bond lengths are 2.41 Å. C4- is bonded to six Zr+2.33+ atoms to form CZr6 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent HZr6 octahedra, edges with three equivalent HZr6 octahedra, and edges with nine equivalent CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. H1+ is bonded to six equivalent Zr+2.33+ atoms to form HZr6 octahedra that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent HZr6 octahedra. The corner-sharing octahedral tilt angles are 5°.

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Materials Data on Zr5TePb3 by Materials Project

Zr5Pb3Te crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to five equivalent Pb and two equivalent Te atoms to form a mixture of distorted face, edge, and corner-sharing ZrTe2Pb5 pentagonal bipyramids. There are a spread of Zr–Pb bond distances ranging from 2.99–3.22 Å. Both Zr–Te bond lengths are 2.94 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms. Te is bonded to six equivalent Zr atoms to form distorted face-sharing TeZr6 octahedra.

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Materials Data on Zr3Ga5 by Materials Project

Ga5Zr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.84–3.07 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.72–3.12 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to six Zr and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.06 Å. In the second Ga site, Ga is bonded in a 5-coordinate geometry to five Zr and six Ga atoms. Both Ga–Ga bond lengths are 2.81 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. The Ga–Ga bond length is 2.79 Å.

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Materials Data on Zr5InPb3 by Materials Project

Zr5InPb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Zr–Pb bond lengths are 3.18 Å. In the second Zr site, Zr is bonded to two equivalent In and five equivalent Pb atoms to form a mixture of distorted edge, face, and corner-sharing ZrIn2Pb5 pentagonal bipyramids. Both Zr–In bond lengths are 2.93 Å. There are a spread of Zr–Pb bond distances ranging from 3.04–3.15 Å. In is bonded to six equivalent Zr atoms to form distorted face-sharing InZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr4Rh2N by Materials Project

Zr4Rh2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Zr–Rh bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Rh and two equivalent N atoms. Both Zr–Rh bond lengths are 2.82 Å. Both Zr–N bond lengths are 2.32 Å. Rh is bonded in a 9-coordinate geometry to six Zr atoms. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 36°.

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Materials Data on Zr5Sn3Se by Materials Project

Zr5Sn3Se crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent Se atoms. There are a spread of Zr–Sn bond distances ranging from 2.96–3.25 Å. Both Zr–Se bond lengths are 2.74 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. Se is bonded to six equivalent Zr atoms to form face-sharing SeZr6 octahedra.

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