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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrZnCu2 by Materials Project

ZrCu2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Zr–Cu bond lengths are 2.69 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Zn atoms. All Cu–Zn bond lengths are 2.69 Å. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Zn16Cu7 by Materials Project

Zr6Cu7Zn16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Cu and eight Zn atoms. All Zr–Cu bond lengths are 3.12 Å. There are four shorter (2.91 Å) and four longer (3.05 Å) Zr–Zn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Zr and eight Zn atoms to form a mixture of distorted corner and face-sharing CuZr4Zn8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.68 Å) Cu–Zn bond lengths. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.53 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Zr, three equivalent Cu, and six Zn atoms. There are three shorter (2.72 Å) and three longer (2.83 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 4-coordinate geometry to three equivalent Zr, four Cu, and six Zn atoms. All Zn–Zn bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3ZnCu2 by Materials Project

Zr3Cu2Zn crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to eight equivalent Zr, four equivalent Cu, and two equivalent Zn atoms. There are four shorter (3.12 Å) and four longer (3.33 Å) Zr–Zr bond lengths. There are two shorter (2.87 Å) and two longer (2.99 Å) Zr–Cu bond lengths. Both Zr–Zn bond lengths are 3.00 Å. Cu is bonded in a 12-coordinate geometry to six equivalent Zr, three equivalent Cu, and three equivalent Zn atoms. All Cu–Cu bond lengths are 2.77 Å. All Cu–Zn bond lengths are 2.58 Å. Zn is bonded to six equivalent Zr and six equivalent Cu atoms to form face-sharing ZnZr6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(Zn10Cu)2 by Materials Project

ZrCu2Zn20 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are twelve shorter (3.03 Å) and four longer (3.04 Å) Zr–Zn bond lengths. Cu is bonded to twelve Zn atoms to form CuZn12 cuboctahedra that share corners with six equivalent CuZn12 cuboctahedra, edges with eighteen equivalent ZnZrZn10Cu cuboctahedra, and faces with six equivalent ZnZrZn10Cu cuboctahedra. There are six shorter (2.49 Å) and six longer (2.79 Å) Cu–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Cu and six equivalent Zn atoms. There are two shorter (2.64 Å) and four longer (2.79 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to one Zr, one Cu, and ten Zn atoms to form ZnZrZn10Cu cuboctahedra that share corners with fifteen equivalent ZnZrZn10Cu cuboctahedra, edges with two equivalent ZnZrZn10Cu cuboctahedra, edges with three equivalent CuZn12 cuboctahedra, a faceface with one CuZn12 cuboctahedra, and faces with fifteen equivalent ZnZrZn10Cu cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.55–2.96 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Zr and twelve equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2ZnCu by Materials Project

Zr2CuZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2CuZn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Cu and one Zn atom. The Zr–Cu bond length is 2.55 Å. The Zr–Zn bond length is 2.75 Å. Cu is bonded in a linear geometry to two equivalent Zr atoms. Zn is bonded in a linear geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗