Materials Data on Tb2ZnCuSi2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1729939· OSTI ID:1729939

Tb2CuZnSi2 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent Cu, four equivalent Zn, and six Si atoms to form a mixture of face and edge-sharing TbZn4Cu2Si6 cuboctahedra. Both Tb–Cu bond lengths are 3.08 Å. All Tb–Zn bond lengths are 3.11 Å. There are four shorter (3.11 Å) and two longer (3.16 Å) Tb–Si bond lengths. In the second Tb site, Tb is bonded to four equivalent Cu, two equivalent Zn, and six Si atoms to form a mixture of face and edge-sharing TbZn2Cu4Si6 cuboctahedra. All Tb–Cu bond lengths are 3.10 Å. Both Tb–Zn bond lengths are 3.13 Å. There are two shorter (3.06 Å) and four longer (3.10 Å) Tb–Si bond lengths. Cu is bonded in a 9-coordinate geometry to six Tb and three Si atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–Si bond lengths. Zn is bonded in a distorted trigonal planar geometry to six Tb and three Si atoms. All Zn–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to six Tb, two equivalent Cu, and one Zn atom. In the second Si site, Si is bonded in a 2-coordinate geometry to six Tb, one Cu, and two equivalent Zn atoms.

• 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: 1729939
• Report Number(s): mp-1217688
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Si-Tb-Zn
Tb2ZnCuSi2
crystal structure