Materials Data on CaH12(W3Cl)2 by Materials Project

doi:10.17188/1695450

Title: Materials Data on CaH12(W3Cl)2 by Materials Project

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Abstract

Ca(WH2)6Cl2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of one Ca ribbon oriented in the (0, 0, 1) direction; two Cl2 ribbons oriented in the (0, 0, 1) direction; and one WH2 ribbon oriented in the (0, 0, 1) direction. In the Ca ribbon, Ca2+ is bonded in a distorted linear geometry to two equivalent Ca2+ atoms. Both Ca–Ca bond lengths are 2.57 Å. In each Cl2 ribbon, Cl1- is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.57 Å. In the WH2 ribbon, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a linear geometry to two equivalent H1- atoms. Both W–H bond lengths are 2.07 Å. In the second W2+ site, W2+ is bonded to six H1- atoms to form distorted edge-sharing WH6 octahedra. There is four shorter (1.91 Å) and two longer (1.94 Å) W–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to one W2+ and one H1- atom. The H–H bond length is 0.82 Å. In the second H1- site, H1- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1214410

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; CaH12(W3Cl)2; Ca-Cl-H-W

OSTI Identifier:: 1695450

DOI:: https://doi.org/10.17188/1695450

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                    The Materials Project. Materials Data on CaH12(W3Cl)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1695450.

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                    The Materials Project. Materials Data on CaH12(W3Cl)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1695450

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                    The Materials Project. 2019.  
"Materials Data on CaH12(W3Cl)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1695450.  https://www.osti.gov/servlets/purl/1695450. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1695450,

  title        = {Materials Data on CaH12(W3Cl)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(WH2)6Cl2 crystallizes in the trigonal P321 space group. The structure is one-dimensional and consists of one Ca ribbon oriented in the (0, 0, 1) direction; two Cl2 ribbons oriented in the (0, 0, 1) direction; and one WH2 ribbon oriented in the (0, 0, 1) direction. In the Ca ribbon, Ca2+ is bonded in a distorted linear geometry to two equivalent Ca2+ atoms. Both Ca–Ca bond lengths are 2.57 Å. In each Cl2 ribbon, Cl1- is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cl–Cl bond lengths are 2.57 Å. In the WH2 ribbon, there are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a linear geometry to two equivalent H1- atoms. Both W–H bond lengths are 2.07 Å. In the second W2+ site, W2+ is bonded to six H1- atoms to form distorted edge-sharing WH6 octahedra. There is four shorter (1.91 Å) and two longer (1.94 Å) W–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to one W2+ and one H1- atom. The H–H bond length is 0.82 Å. In the second H1- site, H1- is bonded in a distorted T-shaped geometry to three W2+ atoms.},

  doi          = {10.17188/1695450},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1695450

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