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Title: Materials Data on ZrCuH8C2NCl6 by Materials Project

Abstract

ZrCuCl6(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two ZrCuCl6 ribbons oriented in the (0, 0, 1) direction. In each ZrCuCl6 ribbon, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share edges with two equivalent CuCl4 tetrahedra. There are a spread of Zr–Cl bond distances ranging from 2.41–2.57 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share edges with two equivalent ZrCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.28–2.37 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. 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 distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the sixth Cl1- site, Cl1- is bonded inmore » an L-shaped geometry to one Zr4+ and one Cu1+ atom.« less

Publication Date:
Other Number(s):
mp-569292
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; ZrCuH8C2NCl6; C-Cl-Cu-H-N-Zr
OSTI Identifier:
1268401
DOI:
10.17188/1268401

Citation Formats

The Materials Project. Materials Data on ZrCuH8C2NCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268401.
The Materials Project. Materials Data on ZrCuH8C2NCl6 by Materials Project. United States. doi:10.17188/1268401.
The Materials Project. 2020. "Materials Data on ZrCuH8C2NCl6 by Materials Project". United States. doi:10.17188/1268401. https://www.osti.gov/servlets/purl/1268401. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268401,
title = {Materials Data on ZrCuH8C2NCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCuCl6(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two ZrCuCl6 ribbons oriented in the (0, 0, 1) direction. In each ZrCuCl6 ribbon, Zr4+ is bonded to six Cl1- atoms to form ZrCl6 octahedra that share edges with two equivalent CuCl4 tetrahedra. There are a spread of Zr–Cl bond distances ranging from 2.41–2.57 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share edges with two equivalent ZrCl6 octahedra. There are a spread of Cu–Cl bond distances ranging from 2.28–2.37 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. 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 distorted L-shaped geometry to one Zr4+ and one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Zr4+ and one Cu1+ atom.},
doi = {10.17188/1268401},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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