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Title: Materials Data on Zr6NCl15 by Materials Project

Abstract

Zr6NCl15 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zr3+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. The Zr–N bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.65 Å. N3- is bonded in an octahedral geometry to six equivalent Zr3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms.

Publication Date:
Other Number(s):
mp-531184
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; Zr6NCl15; Cl-N-Zr
OSTI Identifier:
1263304
DOI:
https://doi.org/10.17188/1263304

Citation Formats

The Materials Project. Materials Data on Zr6NCl15 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1263304.
The Materials Project. Materials Data on Zr6NCl15 by Materials Project. United States. doi:https://doi.org/10.17188/1263304
The Materials Project. 2014. "Materials Data on Zr6NCl15 by Materials Project". United States. doi:https://doi.org/10.17188/1263304. https://www.osti.gov/servlets/purl/1263304. Pub date:Sat Mar 08 00:00:00 EST 2014
@article{osti_1263304,
title = {Materials Data on Zr6NCl15 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr6NCl15 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Zr3+ is bonded to one N3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrNCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. The Zr–N bond length is 2.29 Å. There are a spread of Zr–Cl bond distances ranging from 2.53–2.65 Å. N3- is bonded in an octahedral geometry to six equivalent Zr3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Zr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms.},
doi = {10.17188/1263304},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {3}
}