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Title: Materials Data on W2CCl8 by Materials Project

Abstract

W2CCl8 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four W2CCl8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. The W–C bond length is 1.98 Å. There are a spread of W–Cl bond distances ranging from 2.28–2.62 Å. In the second W6+ site, W6+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. The W–C bond length is 1.97 Å. There are a spread of W–Cl bond distances ranging from 2.28–2.62 Å. C4- is bonded in a 3-coordinate geometry to two W6+ and one Cl1- atom. The C–Cl bond length is 1.66 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bondedmore » in a 2-coordinate geometry to two W6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two W6+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.« less

Publication Date:
Other Number(s):
mp-30117
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; W2CCl8; C-Cl-W
OSTI Identifier:
1204544
DOI:
https://doi.org/10.17188/1204544

Citation Formats

The Materials Project. Materials Data on W2CCl8 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1204544.
The Materials Project. Materials Data on W2CCl8 by Materials Project. United States. doi:https://doi.org/10.17188/1204544
The Materials Project. 2017. "Materials Data on W2CCl8 by Materials Project". United States. doi:https://doi.org/10.17188/1204544. https://www.osti.gov/servlets/purl/1204544. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1204544,
title = {Materials Data on W2CCl8 by Materials Project},
author = {The Materials Project},
abstractNote = {W2CCl8 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four W2CCl8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. The W–C bond length is 1.98 Å. There are a spread of W–Cl bond distances ranging from 2.28–2.62 Å. In the second W6+ site, W6+ is bonded to one C4- and five Cl1- atoms to form a mixture of corner and face-sharing WCCl5 octahedra. The corner-sharing octahedral tilt angles are 49°. The W–C bond length is 1.97 Å. There are a spread of W–Cl bond distances ranging from 2.28–2.62 Å. C4- is bonded in a 3-coordinate geometry to two W6+ and one Cl1- atom. The C–Cl bond length is 1.66 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W6+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4- atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two W6+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.},
doi = {10.17188/1204544},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}