Materials Data on W2CCl8 by Materials Project

doi:10.17188/1204544

Title: Materials Data on W2CCl8 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: Thu May 11 00:00:00 EDT 2017

Other Number(s):: mp-30117

DOE Contract Number:: AC02-05CH11231; EDCBEE

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)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; W2CCl8; C-Cl-W

OSTI Identifier:: 1204544

DOI:: https://doi.org/10.17188/1204544

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                    The Materials Project. Materials Data on W2CCl8 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1204544.

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                    The Materials Project. Materials Data on W2CCl8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1204544

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                    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

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@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         = {Thu May 11 00:00:00 EDT 2017},

  month        = {Thu May 11 00:00:00 EDT 2017}

}

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DOI: https://doi.org/10.17188/1204544

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