Materials Data on VH8C2NO3 by Materials Project
V4CNH5O12(CH3)4(CH3NH2)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of eight methane molecules; six methylammonium molecules; and two V4CNH5O12 ribbons oriented in the (0, 1, 0) direction. In each V4CNH5O12 ribbon, there are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.85 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. C2- is bonded in a 3-coordinate geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a distorted tetrahedral geometry to one C2- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.06 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. 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 bent 150 degrees geometry to two V5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1288450
- Report Number(s):
- mp-746681
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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