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Title: Materials Data on W3C7NCl6O7 by Materials Project

Abstract

W3C3O7Cl6CC3N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and four W3C3O7Cl6 clusters. In each W3C3O7Cl6 cluster, there are two inequivalent W+3.67+ sites. In the first W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are a spread of W–O bond distances ranging from 2.10–2.22 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.59 Å. In the second W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are one shorter (2.00 Å) and two longer (2.18 Å) W–O bond lengths. There are one shorter (2.33 Å) and two longer (2.50 Å) W–Cl bond lengths. There are two inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bondedmore » in a trigonal non-coplanar geometry to three W+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W+3.67+ and one C+1.71+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom.« less

Publication Date:
Other Number(s):
mp-1179461
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; W3C7NCl6O7; C-Cl-N-O-W
OSTI Identifier:
1680699
DOI:
https://doi.org/10.17188/1680699

Citation Formats

The Materials Project. Materials Data on W3C7NCl6O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680699.
The Materials Project. Materials Data on W3C7NCl6O7 by Materials Project. United States. doi:https://doi.org/10.17188/1680699
The Materials Project. 2020. "Materials Data on W3C7NCl6O7 by Materials Project". United States. doi:https://doi.org/10.17188/1680699. https://www.osti.gov/servlets/purl/1680699. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1680699,
title = {Materials Data on W3C7NCl6O7 by Materials Project},
author = {The Materials Project},
abstractNote = {W3C3O7Cl6CC3N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and four W3C3O7Cl6 clusters. In each W3C3O7Cl6 cluster, there are two inequivalent W+3.67+ sites. In the first W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are a spread of W–O bond distances ranging from 2.10–2.22 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.59 Å. In the second W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are one shorter (2.00 Å) and two longer (2.18 Å) W–O bond lengths. There are one shorter (2.33 Å) and two longer (2.50 Å) W–Cl bond lengths. There are two inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W+3.67+ and one C+1.71+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom.},
doi = {10.17188/1680699},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}