Materials Data on VH12C6NO4 by Materials Project

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

DOI:https://doi.org/10.17188/1682013· OSTI ID:1682013

VC3H6O4C3NH6 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two trimethylamine molecules and two VC3H6O4 clusters. In each VC3H6O4 cluster, V5+ is bonded in a 4-coordinate geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.83 Å) V–O bond length. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. In the second C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.42 Å. In the third C1- site, C1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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 bent 120 degrees geometry to one V5+ and one C1- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ 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: 1682013
• Report Number(s): mp-1195643
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-V
VH12C6NO4
crystal structure