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Title: Materials Data on NbP2NCl12 by Materials Project

Abstract

NbCl6P2NCl6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NbCl6 clusters and four P2NCl6 clusters. In each NbCl6 cluster, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.40 Å. 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 single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In each P2NCl6 cluster, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There are a spread of P–Cl bond distances ranging from 1.97–1.99 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- ismore » bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-570531
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; NbP2NCl12; Cl-N-Nb-P
OSTI Identifier:
1275759
DOI:
10.17188/1275759

Citation Formats

The Materials Project. Materials Data on NbP2NCl12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275759.
The Materials Project. Materials Data on NbP2NCl12 by Materials Project. United States. doi:10.17188/1275759.
The Materials Project. 2020. "Materials Data on NbP2NCl12 by Materials Project". United States. doi:10.17188/1275759. https://www.osti.gov/servlets/purl/1275759. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275759,
title = {Materials Data on NbP2NCl12 by Materials Project},
author = {The Materials Project},
abstractNote = {NbCl6P2NCl6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four NbCl6 clusters and four P2NCl6 clusters. In each NbCl6 cluster, Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.40 Å. 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 single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In each P2NCl6 cluster, P5+ is bonded to one N3- and three Cl1- atoms to form corner-sharing PNCl3 tetrahedra. The P–N bond length is 1.56 Å. There are a spread of P–Cl bond distances ranging from 1.97–1.99 Å. N3- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1275759},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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