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DOE OSTI2020

Materials Data on Tb4ZrAl15 by Materials Project

Tb4ZrAl15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with six equivalent AlTb2Zr2Al8 cuboctahedra, corners with nine TbAl12 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, and faces with six TbAl12 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 3.02–3.06 Å. In the second Tb site, Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with twelve TbAl12 cuboctahedra, edges with six equivalent AlTb2Zr2Al8 cuboctahedra, faces with three equivalent TbAl12 cuboctahedra, faces with three equivalent ZrAl12 cuboctahedra, and faces with three equivalent AlTb2Zr2Al8 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 2.97–3.04 Å. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with six equivalent ZrAl12 cuboctahedra, edges with six equivalent AlTb2Zr2Al8 cuboctahedra, faces with six equivalent AlTb2Zr2Al8 cuboctahedra, and faces with eight TbAl12 cuboctahedra. There are six shorter (3.01 Å) and six longer (3.03 Å) Zr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Tb, two equivalent Zr, and eight Al atoms to form distorted AlTb2Zr2Al8 cuboctahedra that share corners with four equivalent TbAl12 cuboctahedra, corners with six equivalent AlTb2Zr2Al8 cuboctahedra, edges with two equivalent ZrAl12 cuboctahedra, edges with four equivalent TbAl12 cuboctahedra, edges with four equivalent AlTb2Zr2Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with four equivalent AlTb2Zr2Al8 cuboctahedra. There are four shorter (2.87 Å) and four longer (3.03 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted square co-planar geometry to four Tb and two equivalent Al atoms. Both Al–Al bond lengths are 3.00 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to three Tb, one Zr, and six Al atoms. Both Al–Al bond lengths are 2.76 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2ZrAl9 by Materials Project

Tb2ZrAl9 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with five equivalent TbAl12 cuboctahedra, and faces with eight AlTb2Zr2Al8 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 2.99–3.02 Å. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.99 Å) Zr–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.92 Å. In the second Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and eight Al atoms. There are four shorter (2.99 Å) and four longer (3.04 Å) Al–Al bond lengths. In the third Al site, Al is bonded to two equivalent Tb, two equivalent Zr, and eight Al atoms to form distorted AlTb2Zr2Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with four equivalent TbAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to four equivalent Tb and eight Al atoms to form distorted AlTb4Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with eight equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent TbAl12 cuboctahedra, and faces with ten AlTb2Zr2Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗