Materials Data on WC4(BrO2)2 by Materials Project

doi:10.17188/1280986

Title: Materials Data on WC4(BrO2)2 by Materials Project

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Abstract

WCOBr2(CO)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules and one WCOBr2 cluster. In the WCOBr2 cluster, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.68 Å) and two longer (2.78 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.69 Å) and two longer (2.78 Å) W–Br bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.31 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-650526

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; WC4(BrO2)2; Br-C-O-W

OSTI Identifier:: 1280986

DOI:: https://doi.org/10.17188/1280986

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                    The Materials Project. Materials Data on WC4(BrO2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280986.

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                    The Materials Project. Materials Data on WC4(BrO2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280986

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                    The Materials Project. 2020.  
"Materials Data on WC4(BrO2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280986.  https://www.osti.gov/servlets/purl/1280986. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1280986,

  title        = {Materials Data on WC4(BrO2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {WCOBr2(CO)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six formaldehyde molecules and one WCOBr2 cluster. In the WCOBr2 cluster, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.68 Å) and two longer (2.78 Å) W–Br bond lengths. In the second W2+ site, W2+ is bonded in a 3-coordinate geometry to three Br1- atoms. There are one shorter (2.69 Å) and two longer (2.78 Å) W–Br bond lengths. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.31 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one C2+ and one Br1- atom. The O–Br bond length is 3.30 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two W2+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- atom. In the fourth Br1- site, Br1- is bonded in a 2-coordinate geometry to one W2+ and one O2- atom.},

  doi          = {10.17188/1280986},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1280986

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