Materials Data on Tb3Zr by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1747939· OSTI ID:1747939

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1747939
• Report Number(s): mp-1187323
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Tb-Zr
Tb3Zr
crystal structure