Materials Data on VIr by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1738826· OSTI ID:1738826

IrV crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to four equivalent V and eight Ir atoms to form distorted VV4Ir8 cuboctahedra that share corners with four equivalent VV4Ir8 cuboctahedra, corners with eight equivalent IrV8 cuboctahedra, edges with four equivalent IrV8 cuboctahedra, and faces with two equivalent VV4Ir8 cuboctahedra. All V–V bond lengths are 2.61 Å. There are four shorter (2.65 Å) and four longer (2.80 Å) V–Ir bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to eight Ir atoms. There are four shorter (2.57 Å) and four longer (2.65 Å) V–Ir bond lengths. In the third V site, V is bonded in a 8-coordinate geometry to two equivalent V and eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.60–2.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight V atoms to form distorted IrV8 cuboctahedra that share corners with four equivalent VV4Ir8 cuboctahedra, corners with eight equivalent IrV8 cuboctahedra, edges with two equivalent VV4Ir8 cuboctahedra, edges with four equivalent IrV8 cuboctahedra, and faces with two equivalent IrV8 cuboctahedra. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight V 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: 1738826
• Report Number(s): mp-1079131
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-V
VIr
crystal structure