DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on V5H28C8N13O17 by Materials Project

Abstract

V5O14C4N5H12(C2N4H7O)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nevje molecules, four ureidodiaminomethylium molecules, two water molecules, and one V5O14 cluster. In the V5O14 cluster, there are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.13 Å. In the second V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.25 Å. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.30 Å. In the fourth V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.40 Å. In the fifth V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.43 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometrymore » to two V+4.20+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the fifth O2- site, O2- is bonded to six V+4.20+ atoms to form distorted edge-sharing OV6 octahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+4.20+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two V+4.20+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms.« less

Publication Date:
Other Number(s):
mp-1201428
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; V5H28C8N13O17; C-H-N-O-V
OSTI Identifier:
1723156
DOI:
https://doi.org/10.17188/1723156

Citation Formats

The Materials Project. Materials Data on V5H28C8N13O17 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1723156.
The Materials Project. Materials Data on V5H28C8N13O17 by Materials Project. United States. doi:https://doi.org/10.17188/1723156
The Materials Project. 2019. "Materials Data on V5H28C8N13O17 by Materials Project". United States. doi:https://doi.org/10.17188/1723156. https://www.osti.gov/servlets/purl/1723156. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1723156,
title = {Materials Data on V5H28C8N13O17 by Materials Project},
author = {The Materials Project},
abstractNote = {V5O14C4N5H12(C2N4H7O)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ac1nevje molecules, four ureidodiaminomethylium molecules, two water molecules, and one V5O14 cluster. In the V5O14 cluster, there are five inequivalent V+4.20+ sites. In the first V+4.20+ site, V+4.20+ is bonded to six O2- atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.74–2.13 Å. In the second V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.25 Å. In the third V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.30 Å. In the fourth V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.40 Å. In the fifth V+4.20+ site, V+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.43 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the fifth O2- site, O2- is bonded to six V+4.20+ atoms to form distorted edge-sharing OV6 octahedra. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+4.20+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two V+4.20+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three V+4.20+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.20+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two V+4.20+ atoms.},
doi = {10.17188/1723156},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}