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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3In by Materials Project

Zn3In crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six equivalent Zn and four equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.83 Å) Zn–Zn bond lengths. There are two shorter (2.98 Å) and two longer (3.03 Å) Zn–In bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Zn and four equivalent In atoms. There are one shorter (2.76 Å) and two longer (2.86 Å) Zn–Zn bond lengths. There are a spread of Zn–In bond distances ranging from 2.99–3.07 Å. In is bonded to twelve Zn atoms to form a mixture of face and corner-sharing InZn12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In by Materials Project

Zn3In is Titanium Disilicide-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six equivalent Zn and four equivalent In atoms. There are four shorter (2.68 Å) and two longer (2.78 Å) Zn–Zn bond lengths. There are two shorter (2.82 Å) and two longer (3.25 Å) Zn–In bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to seven Zn and three equivalent In atoms. There are a spread of Zn–Zn bond distances ranging from 2.50–2.95 Å. There are two shorter (3.11 Å) and one longer (3.18 Å) Zn–In bond lengths. In is bonded in a 2-coordinate geometry to ten Zn atoms.

36 MATERIALS SCIENCE↗