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Title: Materials Data on VH8C2NO3 by Materials Project

Abstract

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+more » 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.« less

Publication Date:
Other Number(s):
mp-746681
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; VH8C2NO3; C-H-N-O-V
OSTI Identifier:
1288450
DOI:
https://doi.org/10.17188/1288450

Citation Formats

The Materials Project. Materials Data on VH8C2NO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288450.
The Materials Project. Materials Data on VH8C2NO3 by Materials Project. United States. doi:https://doi.org/10.17188/1288450
The Materials Project. 2020. "Materials Data on VH8C2NO3 by Materials Project". United States. doi:https://doi.org/10.17188/1288450. https://www.osti.gov/servlets/purl/1288450. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1288450,
title = {Materials Data on VH8C2NO3 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1288450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}