Materials Data on Sn2W3Cl14 by Materials Project

doi:10.17188/1750918

Title: Materials Data on Sn2W3Cl14 by Materials Project

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Abstract

W3Sn2Cl14 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of two W3Sn2Cl14 sheets oriented in the (0, 0, 1) direction. W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share a cornercorner with one SnCl4 trigonal pyramid and edges with two equivalent WCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.41–2.50 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.72 Å) and three longer (3.13 Å) Sn–Cl bond lengths. In the second Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form distorted SnCl4 trigonal pyramids that share corners with three equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.42 Å) and three longer (3.06 Å) Sn–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1203382

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; Sn2W3Cl14; Cl-Sn-W

OSTI Identifier:: 1750918

DOI:: https://doi.org/10.17188/1750918

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                    The Materials Project. Materials Data on Sn2W3Cl14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1750918.

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                    The Materials Project. Materials Data on Sn2W3Cl14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1750918

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                    The Materials Project. 2020.  
"Materials Data on Sn2W3Cl14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1750918.  https://www.osti.gov/servlets/purl/1750918. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1750918,

  title        = {Materials Data on Sn2W3Cl14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {W3Sn2Cl14 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of two W3Sn2Cl14 sheets oriented in the (0, 0, 1) direction. W+3.33+ is bonded to six Cl1- atoms to form WCl6 octahedra that share a cornercorner with one SnCl4 trigonal pyramid and edges with two equivalent WCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.41–2.50 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.72 Å) and three longer (3.13 Å) Sn–Cl bond lengths. In the second Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form distorted SnCl4 trigonal pyramids that share corners with three equivalent WCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.42 Å) and three longer (3.06 Å) Sn–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to three equivalent W+3.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one W+3.33+ and one Sn2+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to one W+3.33+ and one Sn2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W+3.33+ and one Sn2+ atom.},

  doi          = {10.17188/1750918},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1750918

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