Materials Data on NaSn2Cl5 by Materials Project

doi:10.17188/1203013

Title: Materials Data on NaSn2Cl5 by Materials Project

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Abstract

NaSn2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent SnCl5 square pyramids and edges with two equivalent NaCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.85–2.90 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five Cl1- atoms to form SnCl5 square pyramids that share corners with four equivalent NaCl6 octahedra and an edgeedge with one SnCl5 square pyramid. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Sn–Cl bond distances ranging from 2.57–3.06 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.60 Å) and two longer (2.62 Å) Sn–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-28947

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; NaSn2Cl5; Cl-Na-Sn

OSTI Identifier:: 1203013

DOI:: https://doi.org/10.17188/1203013

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                    The Materials Project. Materials Data on NaSn2Cl5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203013.

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                    The Materials Project. Materials Data on NaSn2Cl5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203013

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                    The Materials Project. 2020.  
"Materials Data on NaSn2Cl5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203013.  https://www.osti.gov/servlets/purl/1203013. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1203013,

  title        = {Materials Data on NaSn2Cl5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaSn2Cl5 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with four equivalent SnCl5 square pyramids and edges with two equivalent NaCl6 octahedra. There are a spread of Na–Cl bond distances ranging from 2.85–2.90 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five Cl1- atoms to form SnCl5 square pyramids that share corners with four equivalent NaCl6 octahedra and an edgeedge with one SnCl5 square pyramid. The corner-sharing octahedra tilt angles range from 54–78°. There are a spread of Sn–Cl bond distances ranging from 2.57–3.06 Å. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.60 Å) and two longer (2.62 Å) Sn–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Sn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Sn2+ atom.},

  doi          = {10.17188/1203013},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203013

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