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At least 1,135 records · Page 63
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DOE OSTI2020

Materials Data on ZrFe2 by Materials Project

ZrFe2 is Hexagonal Laves-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 in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.91 Å) and nine longer (2.93 Å) Zr–Fe bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Fe atoms. There are three shorter (2.92 Å) and nine longer (2.93 Å) Zr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.50 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to six Zr and six Fe atoms to form a mixture of face, edge, and corner-sharing FeZr6Fe6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.53 Å) Fe–Fe bond lengths.

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DOE OSTI2020

Materials Data on Zr5Sn3P by Materials Project

Zr5Sn3P 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 P atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.26 Å. Both Zr–P bond lengths are 2.62 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. P is bonded to six equivalent Zr atoms to form face-sharing PZr6 octahedra.

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Materials Data on Zr5Sb3P by Materials Project

Zr5Sb3P crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSb5P2 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb5P2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.02 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to five equivalent Sb3- and two equivalent P3- atoms to form distorted ZrSb5P2 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSb5P2 pentagonal bipyramids, edges with two equivalent ZrSb5P2 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb5P2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Zr–Sb bond distances ranging from 2.99–3.29 Å. Both Zr–P bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms. P3- is bonded to six equivalent Zr+2.40+ atoms to form face-sharing PZr6 octahedra.

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Materials Data on Zr5Sb3C by Materials Project

Zr5CSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.60+ sites. In the first Zr+2.60+ site, Zr+2.60+ 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 31°. All Zr–Sb bond lengths are 2.96 Å. In the second Zr+2.60+ site, Zr+2.60+ is bonded in a 7-coordinate geometry to two equivalent C4- and five equivalent Sb3- atoms. Both Zr–C bond lengths are 2.37 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.33 Å. C4- is bonded to six equivalent Zr+2.60+ atoms to form face-sharing CZr6 octahedra. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.60+ atoms.

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Materials Data on Zr5Sn3C by Materials Project

Zr5Sn3C 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 2.98 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent C atoms. There are a spread of Zr–Sn bond distances ranging from 2.97–3.33 Å. Both Zr–C bond lengths are 2.36 Å. Sn 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 Zr4MoC5 by Materials Project

Zr4MoC5 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 MoC6 octahedra, edges with three equivalent MoC6 octahedra, and edges with nine ZrC6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.34 Å) and three longer (2.35 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 octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.35 Å) Zr–C bond lengths. Mo6+ is bonded to six equivalent C4- atoms to form MoC6 octahedra that share corners with six equivalent ZrC6 octahedra, edges with six equivalent ZrC6 octahedra, and edges with six equivalent MoC6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Mo–C bond lengths are 2.24 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 octahedral tilt angles are 0°. 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 Mo6+ atoms to form a mixture of corner and edge-sharing CZr3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Zr5SiSn3 by Materials Project

Zr5Sn3Si 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 to five equivalent Sn and two equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ZrSi2Sn5 pentagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 3.02–3.19 Å. Both Zr–Si bond lengths are 2.68 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. Si is bonded to six equivalent Zr atoms to form face-sharing SiZr6 octahedra.

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Materials Data on Zr5(ZnSi)4 by Materials Project

Zr5(ZnSi)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Zn and five equivalent Si atoms. There are two shorter (3.02 Å) and two longer (3.14 Å) Zr–Zn bond lengths. There are a spread of Zr–Si bond distances ranging from 2.75–2.94 Å. In the second Zr site, Zr is bonded in a square co-planar geometry to four equivalent Si atoms. All Zr–Si bond lengths are 2.72 Å. Zn is bonded in a 12-coordinate geometry to four equivalent Zr, five equivalent Zn, and three equivalent Si atoms. There are four shorter (2.83 Å) and one longer (2.93 Å) Zn–Zn bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Zn–Si bond lengths. Si is bonded in a 9-coordinate geometry to six Zr and three equivalent Zn atoms.

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Materials Data on Zr5SnPb3 by Materials Project

Zr5Pb3Sn 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 Sn atoms to form a mixture of distorted edge, face, and corner-sharing ZrSn2Pb5 pentagonal bipyramids. There are a spread of Zr–Pb bond distances ranging from 3.01–3.17 Å. Both Zr–Sn bond lengths are 2.92 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms. Sn is bonded to six equivalent Zr atoms to form distorted face-sharing SnZr6 octahedra.

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DOE OSTI2020

Materials Data on Zr5CdPb3 by Materials Project

Zr5CdPb3 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 two equivalent Cd and five equivalent Pb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCd2Pb5 pentagonal bipyramids. Both Zr–Cd bond lengths are 2.91 Å. There are three shorter (3.04 Å) and two longer (3.15 Å) Zr–Pb bond lengths. Cd is bonded to six equivalent Zr atoms to form distorted face-sharing CdZr6 octahedra. Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Si3Sb5 by Materials Project

Zr4SiSb5(Si)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of two silicon molecules and one Zr4SiSb5 sheet oriented in the (0, 0, 1) direction. In the Zr4SiSb5 sheet, there are two inequivalent Zr+2.75+ sites. In the first Zr+2.75+ site, Zr+2.75+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are four shorter (2.98 Å) and one longer (3.14 Å) Zr–Sb bond lengths. In the second Zr+2.75+ site, Zr+2.75+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Zr–Sb bond distances ranging from 2.94–3.17 Å. Si+1.33+ is bonded in a square co-planar geometry to four equivalent Sb3- atoms. All Si–Sb bond lengths are 2.72 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five Zr+2.75+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to five Zr+2.75+ atoms. In the third Sb3- site, Sb3- is bonded to four equivalent Zr+2.75+ and four equivalent Si+1.33+ atoms to form a mixture of distorted face and corner-sharing SbZr4Si4 hexagonal bipyramids.

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Materials Data on Zr5GeSb3 by Materials Project

Zr5GeSb3 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 Ge and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing ZrGe2Sb5 pentagonal bipyramids. Both Zr–Ge bond lengths are 2.74 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.15 Å. Ge is bonded to six equivalent Zr atoms to form face-sharing GeZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr4Os2N by Materials Project

Zr4Os2N 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 Os atoms. All Zr–Os bond lengths are 2.72 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Os and two equivalent N atoms. Both Zr–Os bond lengths are 2.89 Å. Both Zr–N bond lengths are 2.33 Å. Os 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 38°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5SiPb3 by Materials Project

Zr5Pb3Si 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 3.14 Å. In the second Zr site, Zr is bonded to five equivalent Pb and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing ZrSi2Pb5 pentagonal bipyramids. There are a spread of Zr–Pb bond distances ranging from 3.09–3.30 Å. Both Zr–Si bond lengths are 2.72 Å. Pb is bonded in a 9-coordinate geometry to nine Zr atoms. Si is bonded to six equivalent Zr atoms to form face-sharing SiZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Re2N by Materials Project

Zr4Re2N 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 Re atoms. All Zr–Re bond lengths are 2.71 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to four equivalent Re and two equivalent N atoms. There are two shorter (2.97 Å) and two longer (3.25 Å) Zr–Re bond lengths. Both Zr–N bond lengths are 2.34 Å. Re is bonded in a 12-coordinate geometry to nine Zr and three equivalent Re atoms. All Re–Re bond lengths are 2.94 Å. N is bonded to six equivalent Zr atoms to form corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 38°.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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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