Materials Data on Ca2Sn2F3 by Materials Project

doi:10.17188/1282448

Title: Materials Data on Ca2Sn2F3 by Materials Project

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Abstract

Ca2Sn2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two Sn and four F atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) Ca–Sn bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.25 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.24 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a distorted pentagonal planar geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.58 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the thirdmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-674232

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; Ca2Sn2F3; Ca-F-Sn

OSTI Identifier:: 1282448

DOI:: https://doi.org/10.17188/1282448

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                    The Materials Project. Materials Data on Ca2Sn2F3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282448.

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                    The Materials Project. Materials Data on Ca2Sn2F3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282448

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                    The Materials Project. 2020.  
"Materials Data on Ca2Sn2F3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282448.  https://www.osti.gov/servlets/purl/1282448. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1282448,

  title        = {Materials Data on Ca2Sn2F3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca2Sn2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to two Sn and four F atoms. There are one shorter (3.45 Å) and one longer (3.60 Å) Ca–Sn bond lengths. There are a spread of Ca–F bond distances ranging from 2.16–2.25 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.24 Å. There are a spread of Ca–F bond distances ranging from 2.25–2.46 Å. In the third Ca site, Ca is bonded in a distorted pentagonal planar geometry to one Sn and five F atoms. The Ca–Sn bond length is 3.58 Å. There are a spread of Ca–F bond distances ranging from 2.23–2.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to three Ca and two equivalent Sn atoms. There are four inequivalent F sites. In the first F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Ca atoms.},

  doi          = {10.17188/1282448},

  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/10.17188/1282448

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