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DOE OSTI2020

Materials Data on TbZr3 by Materials Project

TbZr3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Zr atoms to form TbTb6Zr6 cuboctahedra that share corners with six equivalent TbTb6Zr6 cuboctahedra, corners with twelve equivalent ZrZr12 cuboctahedra, edges with six equivalent TbTb6Zr6 cuboctahedra, edges with twelve equivalent ZrTb3Zr9 cuboctahedra, faces with six equivalent TbTb6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Tb–Tb bond lengths are 3.31 Å. All Tb–Zr bond lengths are 3.36 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with six equivalent ZrZr12 cuboctahedra, corners with twelve equivalent TbTb6Zr6 cuboctahedra, edges with eighteen ZrZr12 cuboctahedra, faces with two equivalent TbTb6Zr6 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to three equivalent Tb and nine Zr atoms to form ZrTb3Zr9 cuboctahedra that share corners with eighteen equivalent ZrTb3Zr9 cuboctahedra, edges with six equivalent TbTb6Zr6 cuboctahedra, edges with twelve ZrZr12 cuboctahedra, faces with six equivalent TbTb6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Tb3Zr by Materials Project

Tb3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Zr atoms to form TbTb8Zr4 cuboctahedra that share corners with twelve equivalent TbTb8Zr4 cuboctahedra, edges with eight equivalent ZrTb12 cuboctahedra, edges with sixteen TbTb8Zr4 cuboctahedra, faces with four equivalent ZrTb12 cuboctahedra, and faces with fourteen TbTb8Zr4 cuboctahedra. All Tb–Tb bond lengths are 3.46 Å. All Tb–Zr bond lengths are 3.46 Å. In the second Tb site, Tb is bonded to eight equivalent Tb and four equivalent Zr atoms to form TbTb8Zr4 cuboctahedra that share corners with four equivalent TbTb8Zr4 cuboctahedra, corners with eight equivalent ZrTb12 cuboctahedra, edges with twenty-four TbTb8Zr4 cuboctahedra, faces with six equivalent ZrTb12 cuboctahedra, and faces with twelve TbTb8Zr4 cuboctahedra. All Tb–Zr bond lengths are 3.46 Å. Zr is bonded to twelve Tb atoms to form ZrTb12 cuboctahedra that share corners with four equivalent ZrTb12 cuboctahedra, corners with eight equivalent TbTb8Zr4 cuboctahedra, edges with eight equivalent ZrTb12 cuboctahedra, edges with sixteen equivalent TbTb8Zr4 cuboctahedra, faces with four equivalent ZrTb12 cuboctahedra, and faces with fourteen TbTb8Zr4 cuboctahedra.

36 MATERIALS SCIENCE↗