Materials Data on TbIn2Pd by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1697473· OSTI ID:1697473

TbPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Tb–Pd bond lengths are 3.23 Å. There are four shorter (3.30 Å) and four longer (3.40 Å) Tb–In bond lengths. In the second Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Tb–Pd bond lengths are 3.00 Å. There are four shorter (3.38 Å) and four longer (3.39 Å) Tb–In bond lengths. In the third Tb site, Tb is bonded in a 2-coordinate geometry to three Pd and seven In atoms. There are two shorter (3.10 Å) and one longer (3.47 Å) Tb–Pd bond lengths. There are a spread of Tb–In bond distances ranging from 3.16–3.45 Å. In the fourth Tb site, Tb is bonded in a 12-coordinate geometry to four Pd and eight In atoms. There are a spread of Tb–Pd bond distances ranging from 3.07–3.27 Å. There are a spread of Tb–In bond distances ranging from 3.22–3.55 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Tb and five In atoms. There are a spread of Pd–In bond distances ranging from 2.81–2.93 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.83–2.86 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to four Tb and six In atoms. There are a spread of Pd–In bond distances ranging from 2.78–2.94 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Tb, three Pd, and two equivalent In atoms. Both In–In bond lengths are 3.18 Å. In the second In site, In is bonded in a 3-coordinate geometry to three Pd atoms. In the third In site, In is bonded in a 7-coordinate geometry to four Tb, three Pd, and one In atom. In the fourth In site, In is bonded in a 3-coordinate geometry to five Tb and three Pd 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: 1697473
• Report Number(s): mp-1208470
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-Pd-Tb
TbIn2Pd
crystal structure