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DOE OSTI2020

Materials Data on Zr3Al2 by Materials Project

Zr3Al2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent Al atoms. All Zr–Al bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.80 Å) and four longer (2.94 Å) Zr–Al bond lengths. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Al atoms. There are two shorter (2.84 Å) and four longer (2.94 Å) Zr–Al bond lengths. Al is bonded in a 10-coordinate geometry to eight Zr and two equivalent Al atoms. There are one shorter (2.63 Å) and one longer (2.98 Å) Al–Al bond lengths.

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Materials Data on Zr3Te by Materials Project

Zr3Te crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.05 Å) Zr–Te bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Te atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.12 Å. In the third Zr site, Zr is bonded to four equivalent Te atoms to form a mixture of distorted corner and edge-sharing ZrTe4 tetrahedra. There are a spread of Zr–Te bond distances ranging from 2.93–2.98 Å. Te is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr5Al3 by Materials Project

Zr5Al3 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 2.77 Å. All Zr–Al bond lengths are 2.92 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Zr–Al bond distances ranging from 2.86–3.07 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr4Co4Ge7 by Materials Project

Zr4Co4Ge7 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 7-coordinate geometry to seven Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.76–2.93 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with eight equivalent CoGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, an edgeedge with one ZrGe7 pentagonal bipyramid, faces with four equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Zr–Ge bond distances ranging from 2.77–2.93 Å. Co is bonded to six Ge atoms to form distorted CoGe6 cuboctahedra that share corners with six equivalent CoGe6 cuboctahedra, corners with four equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent CoGe6 cuboctahedra, faces with two equivalent CoGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are a spread of Co–Ge bond distances ranging from 2.45–2.49 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four equivalent Co atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to four Zr and four equivalent Co atoms. In the third Ge site, Ge is bonded in a 6-coordinate geometry to one Zr, four equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to eight Zr and two equivalent Ge atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Ge–Ge bond lengths.

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Materials Data on Zr3P by Materials Project

Zr3P crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted see-saw-like geometry to four equivalent P atoms. There are a spread of Zr–P bond distances ranging from 2.76–2.82 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Zr–P bond distances ranging from 2.69–2.88 Å. In the third Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.73 Å) and one longer (2.78 Å) Zr–P bond lengths. P is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr3AlN by Materials Project

Zr3AlN 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 distorted bent 150 degrees geometry to two equivalent Al and two equivalent N atoms. Both Zr–Al bond lengths are 2.89 Å. Both Zr–N bond lengths are 2.32 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Al and two equivalent N atoms. There are two shorter (2.91 Å) and one longer (2.99 Å) Zr–Al bond lengths. Both Zr–N bond lengths are 2.27 Å. Al is bonded in a 9-coordinate geometry to eight Zr atoms. N is bonded to six Zr atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 26°.

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Materials Data on Zr6CoAs2 by Materials Project

Zr6CoAs2 crystallizes in the hexagonal P-62m 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 two equivalent Co and two equivalent As atoms. Both Zr–Co bond lengths are 2.58 Å. Both Zr–As bond lengths are 2.89 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Co and four equivalent As atoms. The Zr–Co bond length is 3.12 Å. All Zr–As bond lengths are 2.89 Å. Co is bonded in a 6-coordinate geometry to nine Zr atoms. As is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr2CoP by Materials Project

Zr2CoP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m 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 four equivalent Co and three equivalent P atoms. There are a spread of Zr–Co bond distances ranging from 2.65–2.86 Å. There are two shorter (2.76 Å) and one longer (2.81 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent P atoms. There are two shorter (2.69 Å) and one longer (2.88 Å) Zr–Co bond lengths. There are a spread of Zr–P bond distances ranging from 2.74–2.80 Å. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. P is bonded in a 9-coordinate geometry to seven Zr and two equivalent Co atoms.

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Materials Data on Zr2NiP by Materials Project

Zr2NiP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m 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 three equivalent Ni and four equivalent P atoms. There are two shorter (2.73 Å) and one longer (2.88 Å) Zr–Ni bond lengths. There are a spread of Zr–P bond distances ranging from 2.72–2.84 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent P atoms. There are a spread of Zr–Ni bond distances ranging from 2.69–2.83 Å. There are two shorter (2.74 Å) and one longer (2.85 Å) Zr–P bond lengths. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Zr and two equivalent Ni atoms.

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Materials Data on ZrBi2 by Materials Project

Bi2Zr crystallizes in the orthorhombic Pnnm 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 eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 3.11–3.22 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 3.06–3.18 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 3-coordinate geometry to three Zr and three Bi atoms. There are one shorter (3.13 Å) and two longer (3.24 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three Zr atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Zr and two equivalent Bi atoms. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six Zr atoms.

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Materials Data on Zr3Ir by Materials Project

Zr3Ir crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a water-like geometry to two equivalent Ir atoms. Both Zr–Ir bond lengths are 2.80 Å. In the second Zr site, Zr is bonded in a distorted water-like geometry to two equivalent Ir atoms. Both Zr–Ir bond lengths are 2.80 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Ir atoms. There are two shorter (2.75 Å) and two longer (2.94 Å) Zr–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Zr atoms.

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Materials Data on Zr2Sb by Materials Project

Zr2Sb 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 Sb atoms. All Zr–Zr bond lengths are 2.93 Å. All Zr–Sb bond lengths are 3.03 Å. In the second Zr site, Zr is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb5 square pyramids. There are one shorter (2.94 Å) and four longer (2.99 Å) Zr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr2Ni2Sn by Materials Project

Zr2Ni2Sn crystallizes in the tetragonal P4_2/mnm 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 equivalent Ni and four equivalent Sn atoms. There are four shorter (2.68 Å) and two longer (2.74 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.66 Å) and four longer (2.80 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.19 Å. Ni is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight Zr and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnZr8Ni4 cuboctahedra.

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Materials Data on Zr2InNi2 by Materials Project

Zr2Ni2In crystallizes in the tetragonal P4_2/mnm 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 Ni and four equivalent In atoms. There are four shorter (2.70 Å) and two longer (2.71 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.15 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.68 Å) and four longer (2.75 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.19 Å. Ni is bonded in a 6-coordinate geometry to six Zr, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.56 Å. Both Ni–In bond lengths are 2.86 Å. In is bonded to eight Zr and four equivalent Ni atoms to form a mixture of distorted corner and face-sharing InZr8Ni4 cuboctahedra.

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Materials Data on Zr4Fe2H2O by Materials Project

Zr4Fe2H2O 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 4-coordinate geometry to two equivalent H and two equivalent O atoms. Both Zr–H bond lengths are 2.01 Å. Both Zr–O bond lengths are 2.39 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.72 Å. Fe is bonded in a distorted single-bond geometry to three equivalent Zr and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to three equivalent Zr and one Fe atom to form HZr3Fe tetrahedra that share corners with three equivalent HZr3Fe tetrahedra and edges with three equivalent OZr6 octahedra. O is bonded to six equivalent Zr atoms to form OZr6 octahedra that share corners with six equivalent OZr6 octahedra and edges with six equivalent HZr3Fe tetrahedra. The corner-sharing octahedral tilt angles are 40°.

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Materials Data on CeZr11O24 by Materials Project

CeZr11O24 is Baddeleyite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce4+ is bonded to seven O2- atoms to form distorted CeO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.17–2.41 Å. There are eleven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.08–2.31 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.27 Å. In the third Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.32 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, edges with two equivalent CeO7 pentagonal bipyramids, and edges with five ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.32 Å. In the sixth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share corners with four ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.32 Å. In the seventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.33 Å. In the ninth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.09–2.30 Å. In the tenth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, an edgeedge with one CeO7 pentagonal bipyramid, and edges with six ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.32 Å. In the eleventh Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one CeO7 pentagonal bipyramid, corners with three ZrO7 pentagonal bipyramids, and edges with seven ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.07–2.28 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ce4+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the tenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of corner and edge-sharing OCeZr3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form OCeZr3 tetrahedra that share corners with four OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ce4+ and two Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

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Materials Data on Zr2O by Materials Project

Zr2O is beta Vanadium nitride-like structured and crystallizes in the trigonal P312 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. All Zr–O bond lengths are 2.31 Å. In the second Zr site, Zr is bonded in a distorted T-shaped geometry to three O atoms. There are one shorter (2.26 Å) and two longer (2.31 Å) Zr–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to six Zr atoms to form a mixture of face and corner-sharing OZr6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. In the second O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and face-sharing OZr6 octahedra. In the third O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the fourth O site, O is bonded to six equivalent Zr atoms to form a mixture of edge and corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 46°.

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Materials Data on Zr6FeTe2 by Materials Project

Zr6FeTe2 crystallizes in the hexagonal P-62m 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 two equivalent Fe and two equivalent Te atoms. Both Zr–Fe bond lengths are 2.61 Å. Both Zr–Te bond lengths are 3.05 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Te atoms. The Zr–Fe bond length is 3.16 Å. All Zr–Te bond lengths are 2.99 Å. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. Te is bonded in a 9-coordinate geometry to nine Zr atoms.

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