Materials Data on Ho3Zr by Materials Project

Abstract

Ho3Zr crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Zr atoms to form HoHo8Zr4 cuboctahedra that share corners with twelve equivalent HoHo8Zr4 cuboctahedra, edges with eight equivalent ZrHo12 cuboctahedra, edges with sixteen HoHo8Zr4 cuboctahedra, faces with four equivalent ZrHo12 cuboctahedra, and faces with fourteen HoHo8Zr4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.44 Å) Ho–Ho bond lengths. All Ho–Zr bond lengths are 3.43 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Zr atoms to form HoHo8Zr4 cuboctahedra that share corners with four equivalent HoHo8Zr4 cuboctahedra, corners with eight equivalent ZrHo12 cuboctahedra, edges with twenty-four HoHo8Zr4 cuboctahedra, faces with six equivalent ZrHo12 cuboctahedra, and faces with twelve HoHo8Zr4 cuboctahedra. All Ho–Zr bond lengths are 3.44 Å. Zr is bonded to twelve Ho atoms to form ZrHo12 cuboctahedra that share corners with four equivalent ZrHo12 cuboctahedra, corners with eight equivalent HoHo8Zr4 cuboctahedra, edges with eight equivalent ZrHo12 cuboctahedra, edges with sixteen equivalent HoHo8Zr4 cuboctahedra, faces with four equivalent ZrHo12 cuboctahedra, and faces with fourteen HoHo8Zr4 cuboctahedra.