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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ScZn12 by Materials Project

ScZn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twenty Zn atoms. There are a spread of Sc–Zn bond distances ranging from 3.11–3.38 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnSc2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.57–2.71 Å. In the second Zn site, Zn is bonded in a distorted q6 geometry to two equivalent Sc and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.65–2.86 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to one Sc and nine Zn atoms. The Zn–Zn bond length is 2.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn3 by Materials Project

ScZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to twelve Zn atoms to form a mixture of face and corner-sharing ScZn12 cuboctahedra. There are six shorter (2.83 Å) and six longer (2.95 Å) Sc–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Sc and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.09 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Sc and eight equivalent Zn atoms. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Sc and eight equivalent Zn atoms.

36 MATERIALS SCIENCE↗