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Title: Materials Data on NaW6CCl18 by Materials Project

Abstract

NaW6CCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent WCCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–Cl bond lengths are 2.98 Å. W+3.50+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one NaCl6 octahedra, corners with two equivalent WCCl5 octahedra, edges with two equivalent WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. The W–C bond length is 2.17 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.46 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one W+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in amore » 2-coordinate geometry to two equivalent W+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-567182
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; NaW6CCl18; C-Cl-Na-W
OSTI Identifier:
1273744
DOI:
10.17188/1273744

Citation Formats

The Materials Project. Materials Data on NaW6CCl18 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1273744.
The Materials Project. Materials Data on NaW6CCl18 by Materials Project. United States. doi:10.17188/1273744.
The Materials Project. 2020. "Materials Data on NaW6CCl18 by Materials Project". United States. doi:10.17188/1273744. https://www.osti.gov/servlets/purl/1273744. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1273744,
title = {Materials Data on NaW6CCl18 by Materials Project},
author = {The Materials Project},
abstractNote = {NaW6CCl18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent WCCl5 octahedra. The corner-sharing octahedral tilt angles are 48°. All Na–Cl bond lengths are 2.98 Å. W+3.50+ is bonded to one C4- and five Cl1- atoms to form WCCl5 octahedra that share a cornercorner with one NaCl6 octahedra, corners with two equivalent WCCl5 octahedra, edges with two equivalent WCCl5 octahedra, and a faceface with one WCCl5 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. The W–C bond length is 2.17 Å. There are a spread of W–Cl bond distances ranging from 2.40–2.46 Å. C4- is bonded in a distorted pentagonal pyramidal geometry to six equivalent W+3.50+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one W+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms.},
doi = {10.17188/1273744},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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