Materials Data on ZrUAl6 by Materials Project

Abstract

UZrAl6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to twelve Al atoms to form UAl12 cuboctahedra that share corners with four equivalent UAl12 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with twenty-four AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with four equivalent UAl12 cuboctahedra, and faces with twelve AlU4Al8 cuboctahedra. There are four shorter (2.95 Å) and eight longer (2.96 Å) U–Al bond lengths. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent UAl12 cuboctahedra, edges with twenty-four AlU4Al8 cuboctahedra, faces with two equivalent UAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.95 Å) Zr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent U and eight equivalent Al atoms to form AlU4Al8 cuboctahedra that share corners with twelve AlU4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr2U2Al8 cuboctahedra, faces with four equivalent UAl12 cuboctahedra, and faces with fourteen AlU4Al8 cuboctahedra. All Al–Al bond lengths are 2.96 Å. In the second Al site, Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlU4Al8 cuboctahedra, edges with eight equivalent UAl12 cuboctahedra, edges with sixteen equivalent AlZr2U2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlU4Al8 cuboctahedra. All Al–Al bond lengths are 2.94 Å. In the third Al site, Al is bonded to two equivalent U, two equivalent Zr, and eight Al atoms to form AlZr2U2Al8 cuboctahedra that share corners with twelve equivalent AlZr2U2Al8 cuboctahedra, edges with four equivalent UAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlU4Al8 cuboctahedra, faces with two equivalent UAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with fourteen AlU4Al8 cuboctahedra. All Al–Al bond lengths are 2.95 Å.