Materials Data on Tb11In9Ni4 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1677072· OSTI ID:1677072

Tb11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Tb–Ni bond lengths are 2.78 Å. There are a spread of Tb–In bond distances ranging from 3.16–3.44 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.27 Å) and four longer (3.41 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Tb–Ni bond lengths are 2.92 Å. There are two shorter (3.23 Å) and four longer (3.36 Å) Tb–In bond lengths. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Ni and six In atoms. All Tb–Ni bond lengths are 2.86 Å. There are two shorter (3.29 Å) and four longer (3.39 Å) Tb–In bond lengths. In the fifth Tb site, Tb is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Tb–In bond lengths are 3.23 Å. Ni is bonded in a 6-coordinate geometry to six Tb and three In atoms. There are a spread of Ni–In bond distances ranging from 2.98–3.09 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Tb, one Ni, and one In atom. The In–In bond length is 3.04 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Tb, one Ni, and one In atom. The In–In bond length is 3.04 Å. In the third In site, In is bonded to eight Tb and four equivalent Ni atoms to form face-sharing InTb8Ni4 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: 1677072
• Report Number(s): mp-1191293
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Ni-Tb
Tb11In9Ni4
crystal structure