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Title: Materials Data on Nb3N2Cl7O5 by Materials Project

Abstract

Nb3(OCl)5(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight chloramine molecules and two Nb3(OCl)5 sheets oriented in the (1, 0, 0) direction. In each Nb3(OCl)5 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There is one shorter (1.82 Å) and two longer (1.94 Å) Nb–O bond length. There are one shorter (2.28 Å) and one longer (2.64 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.92 Å) and two longer (2.13 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bondedmore » in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.« less

Publication Date:
Other Number(s):
mp-1210540
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; Nb3N2Cl7O5; Cl-N-Nb-O
OSTI Identifier:
1686665
DOI:
https://doi.org/10.17188/1686665

Citation Formats

The Materials Project. Materials Data on Nb3N2Cl7O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1686665.
The Materials Project. Materials Data on Nb3N2Cl7O5 by Materials Project. United States. doi:https://doi.org/10.17188/1686665
The Materials Project. 2020. "Materials Data on Nb3N2Cl7O5 by Materials Project". United States. doi:https://doi.org/10.17188/1686665. https://www.osti.gov/servlets/purl/1686665. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1686665,
title = {Materials Data on Nb3N2Cl7O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Nb3(OCl)5(NCl)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight chloramine molecules and two Nb3(OCl)5 sheets oriented in the (1, 0, 0) direction. In each Nb3(OCl)5 sheet, there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There is one shorter (1.82 Å) and two longer (1.94 Å) Nb–O bond length. There are one shorter (2.28 Å) and one longer (2.64 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded in an octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.92 Å) and two longer (2.13 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom.},
doi = {10.17188/1686665},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}