Materials Data on NaY3 by Materials Project

Abstract

NaY3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Y atoms to form NaY12 cuboctahedra that share corners with four equivalent NaY12 cuboctahedra, edges with eight equivalent NaY12 cuboctahedra, edges with sixteen equivalent YNa4Y8 cuboctahedra, faces with four equivalent NaY12 cuboctahedra, and faces with eight equivalent YNa4Y8 cuboctahedra. There are four shorter (3.44 Å) and eight longer (3.67 Å) Na–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Na and eight Y atoms to form YNa4Y8 cuboctahedra that share corners with twelve equivalent YNa4Y8 cuboctahedra, edges with eight equivalent NaY12 cuboctahedra, edges with eight equivalent YNa4Y8 cuboctahedra, faces with four equivalent NaY12 cuboctahedra, and faces with ten equivalent YNa4Y8 cuboctahedra. There are four shorter (3.44 Å) and four longer (3.67 Å) Y–Y bond lengths. In the second Y site, Y is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent Y atoms.