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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on YZn12 by Materials Project

YZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.16–3.41 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Y and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.88 Å. In the second Zn site, Zn is bonded to two equivalent Y and ten Zn atoms to form a mixture of edge, face, and corner-sharing ZnY2Zn10 cuboctahedra. There are two shorter (2.60 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Y and nine Zn atoms. The Zn–Zn bond length is 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Zn11 by Materials Project

Y3Zn11 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Zn atoms to form distorted YZn12 cuboctahedra that share edges with two equivalent ZnY4Zn8 cuboctahedra and faces with two equivalent YZn12 cuboctahedra. There are four shorter (3.06 Å) and eight longer (3.26 Å) Y–Zn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to sixteen Zn atoms. There are a spread of Y–Zn bond distances ranging from 3.07–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Y and eight Zn atoms to form distorted ZnY4Zn8 cuboctahedra that share edges with two equivalent YZn12 cuboctahedra and faces with two equivalent ZnY4Zn8 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.74 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Y and eight Zn atoms. There are two shorter (2.58 Å) and four longer (2.87 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five Y and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.48–2.72 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to four Y and six Zn atoms.

36 MATERIALS SCIENCE↗