Materials Data on BaScIr by Materials Project

Dataset · Fri Jul 24 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1279182· OSTI ID:1279182

The Materials Project

BaScIr is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Ir atoms. All Ba–Sc bond lengths are 2.96 Å. All Ba–Ir bond lengths are 2.96 Å. Sc is bonded in a 10-coordinate geometry to four equivalent Ba and six equivalent Ir atoms. All Sc–Ir bond lengths are 3.42 Å. Ir is bonded to four equivalent Ba and six equivalent Sc atoms to form a mixture of distorted corner and face-sharing IrBa4Sc6 tetrahedra.

• 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: 1279182
• Report Number(s): mp-631492
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
BaScIr
Ba-Ir-Sc