Materials Data on NbZn16 by Materials Project

Abstract

NbZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to fifteen Zn atoms. There are a spread of Nb–Zn bond distances ranging from 2.77–2.98 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to one Nb and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to one Nb and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.12 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted edge and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.86 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to one Nb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.09 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to one Nb and eleven Zn atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to two equivalent Nb and ten Zn atoms to form ZnNb2Zn10 cuboctahedra that share corners with two equivalent ZnNb2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. In the seventh Zn site, Zn is bonded in a 9-coordinate geometry to one Nb and ten Zn atoms.