Materials Data on NaIn3 by Materials Project

Abstract

NaIn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve In atoms to form NaIn12 cuboctahedra that share corners with four equivalent NaIn12 cuboctahedra, edges with eight equivalent NaIn12 cuboctahedra, edges with sixteen equivalent InNa4In8 cuboctahedra, faces with four equivalent NaIn12 cuboctahedra, and faces with eight equivalent InNa4In8 cuboctahedra. There are four shorter (3.31 Å) and eight longer (3.37 Å) Na–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Na and eight In atoms to form distorted InNa4In8 cuboctahedra that share corners with twelve equivalent InNa4In8 cuboctahedra, edges with eight equivalent NaIn12 cuboctahedra, edges with eight equivalent InNa4In8 cuboctahedra, faces with four equivalent NaIn12 cuboctahedra, and faces with ten equivalent InNa4In8 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.37 Å) In–In bond lengths. In the second In site, In is bonded in a distorted square co-planar geometry to four equivalent Na and eight equivalent In atoms.