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Title: Materials Data on VH11N3Cl5 by Materials Project

Abstract

VNH3Cl5(NH4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four VNH3Cl5 clusters. In each VNH3Cl5 cluster, V3+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The V–N bond length is 2.13 Å. There are a spread of V–Cl bond distances ranging from 2.37–2.42 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one V3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two 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. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to onemore » V3+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1287249
Report Number(s):
mp-720859
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; VH11N3Cl5; Cl-H-N-V

Citation Formats

The Materials Project. Materials Data on VH11N3Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287249.
The Materials Project. Materials Data on VH11N3Cl5 by Materials Project. United States. https://doi.org/10.17188/1287249
The Materials Project. 2020. "Materials Data on VH11N3Cl5 by Materials Project". United States. https://doi.org/10.17188/1287249. https://www.osti.gov/servlets/purl/1287249.
@article{osti_1287249,
title = {Materials Data on VH11N3Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {VNH3Cl5(NH4)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four VNH3Cl5 clusters. In each VNH3Cl5 cluster, V3+ is bonded in an octahedral geometry to one N3- and five Cl1- atoms. The V–N bond length is 2.13 Å. There are a spread of V–Cl bond distances ranging from 2.37–2.42 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one V3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are two 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. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one V3+ atom.},
doi = {10.17188/1287249},
url = {https://www.osti.gov/biblio/1287249}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}