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Title: Materials Data on ZrP2NCl11 by Materials Project

Abstract

ZrCl5P2NCl6 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight P2NCl6 clusters and four ZrCl5 clusters. 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 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. 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. In each ZrCl5 cluster, Zr4+ is bonded to six Cl1- atoms to form edge-sharing ZrCl6 octahedra. There are a spread of Zr–Cl bond distances ranging from 2.41–2.68 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the thirdmore » Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-570966
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; ZrP2NCl11; Cl-N-P-Zr
OSTI Identifier:
1276029
DOI:
https://doi.org/10.17188/1276029

Citation Formats

The Materials Project. Materials Data on ZrP2NCl11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276029.
The Materials Project. Materials Data on ZrP2NCl11 by Materials Project. United States. doi:https://doi.org/10.17188/1276029
The Materials Project. 2020. "Materials Data on ZrP2NCl11 by Materials Project". United States. doi:https://doi.org/10.17188/1276029. https://www.osti.gov/servlets/purl/1276029. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1276029,
title = {Materials Data on ZrP2NCl11 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCl5P2NCl6 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight P2NCl6 clusters and four ZrCl5 clusters. 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 1.57 Å. There is one shorter (1.97 Å) and two longer (1.98 Å) P–Cl bond length. 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. In each ZrCl5 cluster, Zr4+ is bonded to six Cl1- atoms to form edge-sharing ZrCl6 octahedra. There are a spread of Zr–Cl bond distances ranging from 2.41–2.68 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.},
doi = {10.17188/1276029},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}