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DOE OSTI2020

Materials Data on ZrTi2O by Materials Project

Ti2ZrO crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zr and four equivalent O atoms. Both Zr–Zr bond lengths are 3.03 Å. All Zr–O bond lengths are 2.38 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and twelve equivalent Ti atoms. There are four shorter (3.12 Å) and eight longer (3.18 Å) Zr–Ti bond lengths. Ti is bonded in a 2-coordinate geometry to three equivalent Zr and two equivalent O atoms. Both Ti–O bond lengths are 2.09 Å. O is bonded to two equivalent Zr and four equivalent Ti atoms to form a mixture of face and corner-sharing OZr2Ti4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

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Materials Data on Zr5Al3C by Materials Project

Zr5Al3C 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 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.81 Å. All Zr–Al bond lengths are 2.91 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Zr–Al bond distances ranging from 2.90–3.17 Å. Both Zr–C bond lengths are 2.34 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. C is bonded to six equivalent Zr atoms to form face-sharing CZr6 octahedra.

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Materials Data on Zr5CuSn3 by Materials Project

Zr5CuSn3 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 two equivalent Zr and six equivalent Sn atoms. Both Zr–Zr bond lengths are 2.94 Å. All Zr–Sn bond lengths are 3.07 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing ZrCu2Sn5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.73 Å. There are a spread of Zr–Sn bond distances ranging from 2.96–3.11 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr5Al3N by Materials Project

Zr5Al3N 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 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.84 Å. All Zr–Al bond lengths are 2.89 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form face-sharing NZr6 octahedra.

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Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.16 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.21 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.04–3.43 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.26 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. Both Sn–Sn bond lengths are 3.36 Å.

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Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.19 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.94–3.32 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.18 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three Zr atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to five Zr atoms.

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Materials Data on TbZr3 by Materials Project

TbZr3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Zr atoms to form TbTb6Zr6 cuboctahedra that share corners with six equivalent TbTb6Zr6 cuboctahedra, corners with twelve equivalent ZrZr12 cuboctahedra, edges with six equivalent TbTb6Zr6 cuboctahedra, edges with twelve equivalent ZrTb3Zr9 cuboctahedra, faces with six equivalent TbTb6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Tb–Tb bond lengths are 3.31 Å. All Tb–Zr bond lengths are 3.36 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with six equivalent ZrZr12 cuboctahedra, corners with twelve equivalent TbTb6Zr6 cuboctahedra, edges with eighteen ZrZr12 cuboctahedra, faces with two equivalent TbTb6Zr6 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to three equivalent Tb and nine Zr atoms to form ZrTb3Zr9 cuboctahedra that share corners with eighteen equivalent ZrTb3Zr9 cuboctahedra, edges with six equivalent TbTb6Zr6 cuboctahedra, edges with twelve ZrZr12 cuboctahedra, faces with six equivalent TbTb6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.31 Å.

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Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.34 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.93–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.04–3.20 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Zr and four equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.95–3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to ten Zr atoms.

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Materials Data on Zr3(Sn2Sb)2 by Materials Project

Zr3(Sn2Sb)2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 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 six Sn and four equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.23 Å. There are a spread of Zr–Sb bond distances ranging from 3.01–3.24 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to eight Sn and two equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.24 Å. Both Zr–Sb bond lengths are 3.01 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.26 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, one Sn, and four equivalent Sb atoms. There are a spread of Sn–Sb bond distances ranging from 3.05–3.24 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, three equivalent Sn, and two equivalent Sb atoms. Both Sn–Sb bond lengths are 3.05 Å. Sb is bonded in a 10-coordinate geometry to five Zr and five Sn atoms.

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Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.28 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.14–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.69 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are two shorter (3.10 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to nine Zr and one Sn atom.

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Materials Data on Zr5FeSb3 by Materials Project

Zr5Sb3Fe 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 to two equivalent Fe and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing ZrFe2Sb5 pentagonal bipyramids. Both Zr–Fe bond lengths are 2.65 Å. There are a spread of Zr–Sb bond distances ranging from 2.98–3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sb atoms. Both Zr–Zr bond lengths are 2.90 Å. All Zr–Sb bond lengths are 3.04 Å. Fe is bonded to six equivalent Zr atoms to form face-sharing FeZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on MgZr3 by Materials Project

MgZr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Zr atoms to form MgZr12 cuboctahedra that share corners with four equivalent MgZr12 cuboctahedra, corners with eight 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 ZrMg4Zr8 cuboctahedra. There are four shorter (3.15 Å) and eight longer (3.18 Å) Mg–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent ZrMg4Zr8 cuboctahedra, corners with eight equivalent MgZr12 cuboctahedra, edges with twenty-four ZrMg4Zr8 cuboctahedra, faces with six equivalent MgZr12 cuboctahedra, and faces with twelve ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.18 Å. In the second Zr site, Zr is bonded to four equivalent Mg and eight Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.15 Å.

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Materials Data on Zr2Ga3Cu by Materials Project

Zr2CuGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are one shorter (3.05 Å) and two longer (3.07 Å) Zr–Cu bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are two shorter (2.91 Å) and one longer (2.98 Å) Zr–Cu bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.90–3.27 Å. Cu is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.40–2.64 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Cu, and three Ga atoms. There are two shorter (2.52 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Cu, and three Ga atoms.

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Materials Data on ThZr3 by Materials Project

ThZr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 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 twelve equivalent ZrZr12 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Th–Th bond lengths are 3.31 Å. All Th–Zr bond lengths are 3.44 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with six equivalent ZrZr12 cuboctahedra, corners with twelve equivalent ThTh6Zr6 cuboctahedra, edges with eighteen ZrZr12 cuboctahedra, faces with two equivalent ThTh6Zr6 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to three equivalent Th and nine Zr atoms to form ZrTh3Zr9 cuboctahedra that share corners with eighteen equivalent ZrTh3Zr9 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve ZrZr12 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.31 Å.

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Materials Data on ThZr3 by Materials Project

ThZr3 is Copper-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to four equivalent Th and eight equivalent Zr atoms to form ThTh4Zr8 cuboctahedra that share corners with four equivalent ThTh4Zr8 cuboctahedra, corners with eight equivalent ZrZr12 cuboctahedra, edges with twenty-four ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThTh4Zr8 cuboctahedra, and faces with ten ZrTh4Zr8 cuboctahedra. All Th–Th bond lengths are 3.28 Å. All Th–Zr bond lengths are 3.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Th and eight Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with twelve equivalent ZrTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen ZrTh4Zr8 cuboctahedra, faces with four equivalent ThTh4Zr8 cuboctahedra, and faces with fourteen ZrTh4Zr8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with four equivalent ZrZr12 cuboctahedra, corners with eight equivalent ThTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen equivalent ZrTh4Zr8 cuboctahedra, faces with two equivalent ThTh4Zr8 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.28 Å.

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Materials Data on Zr4Pd by Materials Project

Zr4Pd crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Zr and four equivalent Pd atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–Pd bond lengths are 2.91 Å. In the second Zr site, Zr is bonded to twelve Zr atoms to form a mixture of corner, edge, and face-sharing ZrZr12 cuboctahedra. There are four shorter (3.18 Å) and four longer (3.30 Å) Zr–Zr bond lengths. Pd is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

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Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent SnZr6Sn6 cuboctahedra, corners with fourteen equivalent ZrZr6Sn6 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Zr–Zr bond lengths. All Zr–Sn bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with six equivalent ZrZr6Sn6 cuboctahedra, corners with twelve equivalent SnZr6Sn6 cuboctahedra, edges with six equivalent SnZr6Sn6 cuboctahedra, edges with twelve equivalent ZrZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. All Zr–Sn bond lengths are 3.20 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six equivalent SnZr6Sn6 cuboctahedra, corners with twelve equivalent ZrZr6Sn6 cuboctahedra, edges with six equivalent ZrZr6Sn6 cuboctahedra, edges with twelve equivalent SnZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.22 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent ZrZr6Sn6 cuboctahedra, corners with fourteen equivalent SnZr6Sn6 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.25 Å) Sn–Sn bond lengths.

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Materials Data on Zr2Ga3Co by Materials Project

Zr2CoGa3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Co and nine Ga atoms. There are two shorter (3.01 Å) and one longer (3.10 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.86–3.06 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to three equivalent Co and nine Ga atoms. There are one shorter (2.89 Å) and two longer (2.91 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.31 Å. Co is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are three shorter (2.39 Å) and one longer (2.56 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Co, and three Ga atoms. There are two shorter (2.53 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Co, and two Ga atoms. The Ga–Ga bond length is 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Co, and three Ga atoms.

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