Materials Data on TbIn7Cu5 by Materials Project

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

DOI:https://doi.org/10.17188/1675502· OSTI ID:1675502

TbCu5In7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to ten Cu and ten In atoms. There are a spread of Tb–Cu bond distances ranging from 3.52–3.67 Å. There are a spread of Tb–In bond distances ranging from 3.15–3.54 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to two equivalent Tb, three Cu, and seven In atoms to form a mixture of distorted edge, face, and corner-sharing CuTb2In7Cu3 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.73–2.84 Å. There are a spread of Cu–In bond distances ranging from 2.71–3.00 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six In atoms. There are a spread of Cu–In bond distances ranging from 2.76–3.01 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to one Tb, four equivalent Cu, and five In atoms. There are a spread of In–In bond distances ranging from 3.03–3.15 Å. In the second In site, In is bonded in a 8-coordinate geometry to one Tb, six Cu, and three In atoms. Both In–In bond lengths are 3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to one Tb, five Cu, and four In atoms. There are a spread of In–In bond distances ranging from 3.02–3.12 Å. In the fourth In site, In is bonded in a 12-coordinate geometry to two equivalent Tb, four equivalent Cu, and six In atoms. Both In–In bond lengths are 2.94 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to two equivalent Tb, five Cu, and five In 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: 1675502
• Report Number(s): mp-1217523
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-In-Tb
TbIn7Cu5
crystal structure