Materials Data on ThIr5 by Materials Project

Dataset · Wed Jul 15 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1205500· OSTI ID:1205500

The Materials Project

ThIr5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Ir atoms. There are six shorter (3.08 Å) and twelve longer (3.45 Å) Th–Ir bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Th and nine Ir atoms. There are six shorter (2.67 Å) and three longer (3.08 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to four equivalent Th and eight Ir atoms to form a mixture of edge, corner, and face-sharing IrTh4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.67 Å.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1205500
• Report Number(s): mp-312
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
ThIr5
Ir-Th