Materials Data on Na10(Ga2Sn)3 by Materials Project

doi:10.17188/1274527

Title: Materials Data on Na10(Ga2Sn)3 by Materials Project

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Abstract

Na10(Ga2Sn)3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.19–3.32 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to six Ga and two equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.29 Å) Na–Ga bond lengths. Both Na–Sn bond lengths are 3.48 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to three Ga and two Sn atoms. There are one shorter (3.28 Å) and two longer (3.31 Å) Na–Ga bond lengths. There are one shorter (3.26 Å) and one longer (3.35 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.41–3.57 Å. There are two shorter (3.30 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Namore »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-568580

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ga-Na-Sn; Na10(Ga2Sn)3; crystal structure

OSTI Identifier:: 1274527

DOI:: https://doi.org/10.17188/1274527

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                    Materials Data on Na10(Ga2Sn)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274527.

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                    Materials Data on Na10(Ga2Sn)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274527

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                    2020.  
"Materials Data on Na10(Ga2Sn)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274527.  https://www.osti.gov/servlets/purl/1274527. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1274527,

  title        = {Materials Data on Na10(Ga2Sn)3 by Materials Project},

  
  abstractNote = {Na10(Ga2Sn)3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to three Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.19–3.32 Å. There are two shorter (3.32 Å) and one longer (3.41 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to six Ga and two equivalent Sn atoms. There are two shorter (3.19 Å) and four longer (3.29 Å) Na–Ga bond lengths. Both Na–Sn bond lengths are 3.48 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to three Ga and two Sn atoms. There are one shorter (3.28 Å) and two longer (3.31 Å) Na–Ga bond lengths. There are one shorter (3.26 Å) and one longer (3.35 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to four Ga and three Sn atoms. There are a spread of Na–Ga bond distances ranging from 3.41–3.57 Å. There are two shorter (3.30 Å) and one longer (3.45 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four equivalent Sn atoms. All Na–Sn bond lengths are 3.30 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. There are a spread of Ga–Ga bond distances ranging from 2.71–2.78 Å. The Ga–Sn bond length is 2.83 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to six Na and five Ga atoms. There are one shorter (2.73 Å) and two longer (2.78 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to five Na, five Ga, and one Sn atom. The Ga–Ga bond length is 2.76 Å. The Ga–Sn bond length is 2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to nine Na and one Ga atom. In the second Sn site, Sn is bonded to ten Na and two equivalent Ga atoms to form edge-sharing SnNa10Ga2 cuboctahedra.},

  doi          = {10.17188/1274527},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1274527

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