Materials Data on VIr by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1715187· OSTI ID:1715187

IrV crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five 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 2.57–2.73 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 2.55 Å. There are a spread of V–Ir bond distances ranging from 2.60–2.73 Å. In the third V site, V is bonded in a distorted body-centered cubic geometry to eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.54–2.60 Å. In the fourth V site, V is bonded in a 8-coordinate geometry to eight Ir atoms. There are a spread of V–Ir bond distances ranging from 2.58–2.64 Å. 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. Both V–V bond lengths are 2.78 Å. There are a spread of V–Ir bond distances ranging from 2.73–2.81 Å. There are six 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 8-coordinate geometry to eight V atoms. In the third Ir site, Ir is bonded in a 8-coordinate geometry to eight V atoms. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to eight V atoms. In the sixth 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: 1715187
• Report Number(s): mp-1178810
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ir-V
VIr
crystal structure