Materials Data on Sr3Zr by Materials Project

Abstract

Sr3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Zr atoms to form distorted SrSr8Zr4 cuboctahedra that share corners with twelve equivalent SrSr8Zr4 cuboctahedra, edges with eight equivalent ZrSr12 cuboctahedra, edges with sixteen SrSr8Zr4 cuboctahedra, faces with four equivalent ZrSr12 cuboctahedra, and faces with fourteen SrSr8Zr4 cuboctahedra. There are four shorter (3.90 Å) and four longer (3.93 Å) Sr–Sr bond lengths. All Sr–Zr bond lengths are 3.90 Å. In the second Sr site, Sr is bonded to eight equivalent Sr and four equivalent Zr atoms to form SrSr8Zr4 cuboctahedra that share corners with four equivalent SrSr8Zr4 cuboctahedra, corners with eight equivalent ZrSr12 cuboctahedra, edges with twenty-four SrSr8Zr4 cuboctahedra, faces with six equivalent ZrSr12 cuboctahedra, and faces with twelve SrSr8Zr4 cuboctahedra. All Sr–Zr bond lengths are 3.93 Å. Zr is bonded to twelve Sr atoms to form ZrSr12 cuboctahedra that share corners with four equivalent ZrSr12 cuboctahedra, corners with eight equivalent SrSr8Zr4 cuboctahedra, edges with eight equivalent ZrSr12 cuboctahedra, edges with sixteen equivalent SrSr8Zr4 cuboctahedra, faces with four equivalent ZrSr12 cuboctahedra, and faces with fourteen SrSr8Zr4 cuboctahedra.