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Title: Materials Data on V2H15(NO4)3 by Materials Project

Abstract

V2NH7O12(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four V2NH7O12 clusters. In each V2NH7O12 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.55 Å. In the second V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.52 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded inmore » a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.46 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one O2- atom.« less

Publication Date:
Other Number(s):
mp-1179703
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; V2H15(NO4)3; H-N-O-V
OSTI Identifier:
1707346
DOI:
https://doi.org/10.17188/1707346

Citation Formats

The Materials Project. Materials Data on V2H15(NO4)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707346.
The Materials Project. Materials Data on V2H15(NO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1707346
The Materials Project. 2019. "Materials Data on V2H15(NO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1707346. https://www.osti.gov/servlets/purl/1707346. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1707346,
title = {Materials Data on V2H15(NO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {V2NH7O12(NH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonium molecules and four V2NH7O12 clusters. In each V2NH7O12 cluster, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.55 Å. In the second V5+ site, V5+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.52 Å. N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.75 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.75 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. 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 water-like geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one H1+, and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.46 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ and one O2- atom.},
doi = {10.17188/1707346},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}