Materials Data on Zr4Al11Si by Materials Project

Abstract

Zr4Al11Si is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al6Si2 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.83–3.01 Å. In the second Zr site, Zr is bonded to ten Al and two equivalent Si atoms to form ZrAl10Si2 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five equivalent ZrAl10Si2 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.07 Å. Both Zr–Si bond lengths are 2.81 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr, six Al, and two equivalent Si atoms to form distorted AlZr4Al6Si2 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlZr4Al6Si2 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.91–2.95 Å. Both Al–Si bond lengths are 2.96 Å. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl10Si2 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al6Si2 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.93–2.95 Å. In the third Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with twelve AlZr4Al6Si2 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al6Si2 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the fourth Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight AlZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, a faceface with one SiZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. In the fifth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the sixth Al site, Al is bonded to four equivalent Zr, four equivalent Al, and four equivalent Si atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra. All Al–Si bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. Si is bonded to four equivalent Zr and eight Al atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra.