Materials Data on PW4Cl11 by Materials Project

doi:10.17188/1315633

Title: Materials Data on PW4Cl11 by Materials Project

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Abstract

W4PCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W4PCl11 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 72°. The W–P bond length is 2.38 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. In the second W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 72°. The W–P bond length is 2.38 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. P3- is bonded in a distorted single-bond geometry to four W+3.50+ and one Cl1- atom. The P–Cl bond length is 2.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P3- atom. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-977371

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; PW4Cl11; Cl-P-W

OSTI Identifier:: 1315633

DOI:: https://doi.org/10.17188/1315633

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                    The Materials Project. Materials Data on PW4Cl11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1315633.

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                    The Materials Project. Materials Data on PW4Cl11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1315633

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                    The Materials Project. 2020.  
"Materials Data on PW4Cl11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1315633.  https://www.osti.gov/servlets/purl/1315633. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1315633,

  title        = {Materials Data on PW4Cl11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W4PCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two W4PCl11 sheets oriented in the (1, 0, 0) direction. there are two inequivalent W+3.50+ sites. In the first W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 72°. The W–P bond length is 2.38 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. In the second W+3.50+ site, W+3.50+ is bonded to one P3- and five Cl1- atoms to form a mixture of distorted corner, edge, and face-sharing WPCl5 octahedra. The corner-sharing octahedral tilt angles are 72°. The W–P bond length is 2.38 Å. There are a spread of W–Cl bond distances ranging from 2.42–2.61 Å. P3- is bonded in a distorted single-bond geometry to four W+3.50+ and one Cl1- atom. The P–Cl bond length is 2.04 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P3- atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two W+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent W+3.50+ atoms.},

  doi          = {10.17188/1315633},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1315633

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