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Title: Materials Data on V3H6CNO7 by Materials Project

Abstract

V3O7CH3NH3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methylammonium molecules and one V3O7 sheet oriented in the (1, 0, 0) direction. In the V3O7 sheet, there are three 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 1.64–1.84 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent VO4 tetrahedra and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. In the third V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded inmore » a distorted trigonal planar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. 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 150 degrees geometry to two V5+ atoms. 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 single-bond geometry to one V5+ atom.« less

Publication Date:
Other Number(s):
mp-600514
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; V3H6CNO7; C-H-N-O-V
OSTI Identifier:
1268399
DOI:
10.17188/1268399

Citation Formats

The Materials Project. Materials Data on V3H6CNO7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1268399.
The Materials Project. Materials Data on V3H6CNO7 by Materials Project. United States. doi:10.17188/1268399.
The Materials Project. 2017. "Materials Data on V3H6CNO7 by Materials Project". United States. doi:10.17188/1268399. https://www.osti.gov/servlets/purl/1268399. Pub date:Fri Jun 23 00:00:00 EDT 2017
@article{osti_1268399,
title = {Materials Data on V3H6CNO7 by Materials Project},
author = {The Materials Project},
abstractNote = {V3O7CH3NH3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four methylammonium molecules and one V3O7 sheet oriented in the (1, 0, 0) direction. In the V3O7 sheet, there are three 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 1.64–1.84 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent VO4 tetrahedra and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. In the third V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–2.04 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. 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 150 degrees geometry to two V5+ atoms. 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 single-bond geometry to one V5+ atom.},
doi = {10.17188/1268399},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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