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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrZn2Ge by Materials Project

ZrZn2Ge crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to eight Zn and four equivalent Ge atoms to form ZrZn8Ge4 cuboctahedra that share corners with eight equivalent ZrZn8Ge4 cuboctahedra, edges with four equivalent ZrZn8Ge4 cuboctahedra, edges with eight equivalent ZnZr4Zn8 cuboctahedra, faces with four equivalent ZnZr4Zn8 cuboctahedra, and faces with five equivalent ZrZn8Ge4 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.95 Å) Zr–Zn bond lengths. All Zr–Ge bond lengths are 2.92 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Zr and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.70 Å. In the second Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with eight equivalent ZrZn8Ge4 cuboctahedra, faces with four equivalent ZrZn8Ge4 cuboctahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.83 Å. Ge is bonded in a 12-coordinate geometry to four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Zn23Ge by Materials Project

Zr6Zn23Ge crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted single-bond geometry to twelve Zn and one Ge atom. There are a spread of Zr–Zn bond distances ranging from 2.96–3.15 Å. The Zr–Ge bond length is 2.66 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with two equivalent GeZr6 octahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.71 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Zr and nine Zn atoms. There are three shorter (2.75 Å) and three longer (3.03 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Zr and ten Zn atoms. All Zn–Zn bond lengths are 3.07 Å. Ge is bonded to six equivalent Zr atoms to form GeZr6 octahedra that share edges with twelve equivalent ZnZr4Zn8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrZnGe by Materials Project

ZrZnGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Zn and six equivalent Ge atoms. There are one shorter (2.60 Å) and four longer (2.91 Å) Zr–Zn bond lengths. There are two shorter (3.00 Å) and four longer (3.03 Å) Zr–Ge bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to six equivalent Zr and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.48 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ge atoms. All Zn–Ge bond lengths are 2.79 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Zr and four Zn atoms.

36 MATERIALS SCIENCE↗