Materials Data on VH3(C2O3)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1728280· OSTI ID:1728280

VC3H3O5CO crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and two VC3H3O5 clusters. In each VC3H3O5 cluster, V5+ is bonded to six O2- atoms to form edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.10 Å. There are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C1+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two H1+ 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: 1728280
• Report Number(s): mp-1208136
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-O-V
VH3(C2O3)2
crystal structure