Materials Data on V2CuH18(N3O5)2 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758601· OSTI ID:1758601

V2CuH18(N3O5)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one V2CuH18(N3O5)2 cluster. V5+ is bonded in a 6-coordinate geometry to one N+1.67- and five O2- atoms. The V–N bond length is 2.12 Å. There are a spread of V–O bond distances ranging from 1.67–1.91 Å. Cu2+ is bonded in a distorted octahedral geometry to four N+1.67- and two equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.03 Å) Cu–N bond lengths. Both Cu–O bond lengths are 2.63 Å. There are three inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom.

• 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: 1758601
• Report Number(s): mp-1203102
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-H-N-O-V
V2CuH18(N3O5)2
crystal structure