Materials Data on VIr by Materials Project

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

DOI:https://doi.org/10.17188/1723689· OSTI ID:1723689

IrV is beta-prime cadmium gold-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are six inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.54 Å. There are a spread of V–Ir bond distances ranging from 2.59–2.71 Å. In the second V site, V is bonded in a 12-coordinate geometry to one V and eight Ir atoms. The V–V bond length is 2.57 Å. There are a spread of V–Ir bond distances ranging from 2.65–2.73 Å. In the third V site, V is bonded in a body-centered cubic geometry to eight Ir atoms. There are four shorter (2.55 Å) and four longer (2.60 Å) V–Ir bond lengths. In the fourth V site, V is bonded in a 8-coordinate geometry to eight Ir atoms. There are four shorter (2.60 Å) and four longer (2.64 Å) V–Ir bond lengths. In the fifth V site, V is bonded to four V and eight Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. There are one shorter (2.78 Å) and one longer (2.90 Å) V–V bond lengths. All V–Ir bond lengths are 2.74 Å. In the sixth V site, V is bonded to four V and eight Ir atoms to form a mixture of distorted corner and face-sharing VV4Ir8 cuboctahedra. The V–V bond length is 2.68 Å. There are four shorter (2.79 Å) and four longer (2.80 Å) V–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the third Ir site, Ir is bonded in a 8-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: 1723689
• Report Number(s): mp-1178808
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-V
VIr
crystal structure