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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrAl3 by Materials Project

Al3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.84–3.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are four shorter (2.95 Å) and four longer (2.96 Å) Al–Al bond lengths. 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 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 2.84 Å. In the third 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. All Al–Al bond lengths are 2.84 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAl3 by Materials Project

Al3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded to twelve equivalent Al atoms to form ZrAl12 cuboctahedra that share corners with twelve equivalent ZrAl12 cuboctahedra, edges with twenty-four equivalent AlZr4Al8 cuboctahedra, faces with six equivalent ZrAl12 cuboctahedra, and faces with twelve equivalent AlZr4Al8 cuboctahedra. All Zr–Al bond lengths are 2.90 Å. Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen equivalent AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAl3 by Materials Project

Al3Zr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with eight equivalent AlZr4Al8 cuboctahedra. There are four shorter (2.80 Å) and eight longer (3.00 Å) Zr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Zr and eight equivalent Al atoms. All Al–Al bond lengths are 3.00 Å. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with eight equivalent AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with ten equivalent AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Al by Materials Project

Zr3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to eight equivalent Zr and four equivalent Al atoms to form distorted ZrZr8Al4 cuboctahedra that share corners with four equivalent AlZr12 cuboctahedra, corners with fourteen equivalent ZrZr8Al4 cuboctahedra, edges with six equivalent AlZr12 cuboctahedra, edges with twelve equivalent ZrZr8Al4 cuboctahedra, faces with four equivalent AlZr12 cuboctahedra, and faces with sixteen equivalent ZrZr8Al4 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.02–3.20 Å. There are two shorter (3.08 Å) and two longer (3.11 Å) Zr–Al bond lengths. Al is bonded to twelve equivalent Zr atoms to form AlZr12 cuboctahedra that share corners with six equivalent AlZr12 cuboctahedra, corners with twelve equivalent ZrZr8Al4 cuboctahedra, edges with eighteen equivalent ZrZr8Al4 cuboctahedra, faces with eight equivalent AlZr12 cuboctahedra, and faces with twelve equivalent ZrZr8Al4 cuboctahedra.

36 MATERIALS SCIENCE↗