Materials Data on VH16C7O6 by Materials Project

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

DOI:https://doi.org/10.17188/1728720· OSTI ID:1728720

VH7(C2O3)2(CH3)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules and four VH7(C2O3)2 clusters. In each VH7(C2O3)2 cluster, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.30 Å. There are four inequivalent C+1.29- sites. In the first C+1.29- site, C+1.29- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C+1.29- site, C+1.29- 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 1.45 Å. In the third C+1.29- site, C+1.29- 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. In the fourth C+1.29- site, C+1.29- 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 1.44 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.29- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one C+1.29-, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C+1.29- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C+1.29- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one C+1.29- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one C+1.29- 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: 1728720
• Report Number(s): mp-1202014
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-O-V
VH16C7O6
crystal structure