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DOE OSTI2020

Materials Data on K2ZrS3O14 by Materials Project

K2ZrS3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.82–3.09 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.76–3.32 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zr atom. In the second O site, O is bonded in a single-bond geometry to one Zr 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 K and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to two K and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one S atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom.

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Materials Data on Zr5Sn3N by Materials Project

Zr5Sn3N 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 2.96 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent N atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.30 Å. Both Zr–N bond lengths are 2.37 Å. Sn 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 Zr3Cd2 by Materials Project

(Zr)2ZrCdCd crystallizes in the orthorhombic Pmmm space group. The structure is one-dimensional and consists of one cadmium molecule; one Zr ribbon oriented in the (1, 0, 0) direction; and one ZrCd ribbon oriented in the (1, 0, 0) direction. In the Zr ribbon, Zr is bonded in a linear geometry to two equivalent Zr atoms. Both Zr–Zr bond lengths are 2.75 Å. In the ZrCd ribbon, Zr is bonded in a linear geometry to two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.75 Å. Cd is bonded in a linear geometry to two equivalent Zr atoms.

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Materials Data on Zr5Sn3S by Materials Project

Zr5Sn3S 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 3.03 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent S atoms. There are three shorter (3.00 Å) and two longer (3.26 Å) Zr–Sn bond lengths. Both Zr–S bond lengths are 2.64 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. S is bonded to six equivalent Zr atoms to form face-sharing SZr6 octahedra.

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Materials Data on Zr4WC5 by Materials Project

Zr4WC5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m 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 C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent WC6 octahedra, edges with three equivalent WC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.33 Å) and three longer (2.37 Å) Zr–C bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.34 Å) and three longer (2.35 Å) Zr–C bond lengths. W6+ is bonded to six equivalent C4- atoms to form WC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent WC6 octahedra. The corner-sharing octahedral tilt angles are 5°. All W–C bond lengths are 2.23 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Zr+3.50+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent W6+ atoms to form a mixture of corner and edge-sharing CZr3W3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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Materials Data on Zr5AlPb3 by Materials Project

Zr5AlPb3 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 3.13 Å. In the second Zr site, Zr is bonded to two equivalent Al and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Pb5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.79 Å. There are a spread of Zr–Pb bond distances ranging from 3.04–3.18 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr5CuPb3 by Materials Project

Zr5CuPb3 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 3.11 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Pb5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.72 Å. There are a spread of Zr–Pb bond distances ranging from 3.00–3.18 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr5Sb3Ru by Materials Project

Zr5RuSb3 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 Sb atoms. All Zr–Sb bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to two equivalent Ru and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing ZrSb5Ru2 pentagonal bipyramids. Both Zr–Ru bond lengths are 2.68 Å. There are a spread of Zr–Sb bond distances ranging from 3.02–3.19 Å. Ru is bonded to six equivalent Zr atoms to form face-sharing RuZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr5Sn3B by Materials Project

Zr5BSn3 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 3.00 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent B and five equivalent Sn atoms. Both Zr–B bond lengths are 2.45 Å. There are a spread of Zr–Sn bond distances ranging from 2.97–3.26 Å. B is bonded to six equivalent Zr atoms to form face-sharing BZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr5AlSb3 by Materials Project

Zr5AlSb3 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 Al and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ZrAl2Sb5 pentagonal bipyramids. Both Zr–Al bond lengths are 2.78 Å. There are a spread of Zr–Sb bond distances ranging from 2.98–3.11 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.07 Å. Al is bonded to six equivalent Zr atoms to form distorted face-sharing AlZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr5Sn3As by Materials Project

Zr5Sn3As 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 As atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.20 Å. Both Zr–As bond lengths are 2.72 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. As is bonded to six equivalent Zr atoms to form face-sharing AsZr6 octahedra.

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Materials Data on Zr4Co2N by Materials Project

Zr4Co2N 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 Co atoms. All Zr–Co bond lengths are 2.67 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent N atoms. Both Zr–Co bond lengths are 2.81 Å. Both Zr–N bond lengths are 2.28 Å. Co 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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5CuSb3 by Materials Project

Zr5CuSb3 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 Sb atoms. All Zr–Sb bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Sb5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.72 Å. There are a spread of Zr–Sb bond distances ranging from 2.95–3.10 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr5Sb3S by Materials Project

Zr5Sb3S 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 to six equivalent Sb3- atoms to form a mixture of distorted edge, corner, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.01 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five equivalent Sb3- and two equivalent S2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. Both Zr–S bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. S2- is bonded to six equivalent Zr+2.20+ atoms to form face-sharing SZr6 octahedra.

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Materials Data on Zr4Ni2N by Materials Project

Zr4Ni2N 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 Ni atoms. All Zr–Ni bond lengths are 2.70 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent N atoms. Both Zr–Ni bond lengths are 2.81 Å. Both Zr–N bond lengths are 2.29 Å. Ni 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 Zr2Be17 by Materials Project

Be17Zr2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 2-coordinate geometry to thirteen Be and one Zr atom. There are a spread of Be–Be bond distances ranging from 2.12–2.40 Å. The Be–Zr bond length is 2.64 Å. In the second Be site, Be is bonded to ten Be and two equivalent Zr atoms to form distorted BeZr2Be10 cuboctahedra that share corners with fourteen BeZr2Be10 cuboctahedra, edges with six equivalent BeZr3Be9 cuboctahedra, and faces with ten BeZr2Be10 cuboctahedra. There are four shorter (2.14 Å) and four longer (2.18 Å) Be–Be bond lengths. Both Be–Zr bond lengths are 2.87 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Zr atoms. There are a spread of Be–Be bond distances ranging from 2.15–2.36 Å. Both Be–Zr bond lengths are 2.70 Å. In the fourth Be site, Be is bonded to nine Be and three equivalent Zr atoms to form a mixture of distorted edge, face, and corner-sharing BeZr3Be9 cuboctahedra. Both Be–Be bond lengths are 2.17 Å. There are a spread of Be–Zr bond distances ranging from 2.74–2.86 Å. Zr is bonded in a 1-coordinate geometry to nineteen Be atoms.

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Materials Data on ZrTi2O by Materials Project

Ti2ZrO crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve equivalent Ti atoms to form distorted face-sharing ZrTi12 cuboctahedra. All Zr–Ti bond lengths are 3.05 Å. In the second Zr site, Zr is bonded in a hexagonal planar geometry to six equivalent O atoms. All Zr–O bond lengths are 2.69 Å. Ti is bonded in a single-bond geometry to three equivalent Zr and one O atom. The Ti–O bond length is 1.90 Å. O is bonded in a distorted linear geometry to three equivalent Zr and two equivalent Ti atoms.

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Materials Data on ZrPd3 by Materials Project

Pd3Zr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Pd atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.88 Å) Zr–Pd bond lengths. In the second Zr site, Zr is bonded to twelve Pd atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. All Zr–Pd bond lengths are 2.86 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted see-saw-like geometry to four Zr atoms. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Zr atoms.

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