Materials Data on YSn3 by Materials Project

doi:10.17188/1759431

Title: Materials Data on YSn3 by Materials Project

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Abstract

YSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with two equivalent SnY4Sn square pyramids, and faces with four equivalent YSn12 cuboctahedra. There are a spread of Y–Sn bond distances ranging from 3.15–3.48 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.17–3.37 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the second Sn site, Sn is bonded to four equivalent Y and one Sn atom to form distorted SnY4Sn square pyramids that share corners with two equivalent YSn12 cuboctahedra, corners with four equivalent SnY4Sn square pyramids, and edges with four equivalent SnY4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Y and seven Snmore »« less

Authors:: The Materials Project

Publication Date:: 2020-09-03

Other Number(s):: mp-1080522

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; YSn3; Sn-Y

OSTI Identifier:: 1759431

DOI:: https://doi.org/10.17188/1759431

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                    The Materials Project. Materials Data on YSn3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1759431.

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                    The Materials Project. Materials Data on YSn3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1759431

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                    The Materials Project. 2020.  
"Materials Data on YSn3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1759431.  https://www.osti.gov/servlets/purl/1759431. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1759431,

  title        = {Materials Data on YSn3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with two equivalent SnY4Sn square pyramids, and faces with four equivalent YSn12 cuboctahedra. There are a spread of Y–Sn bond distances ranging from 3.15–3.48 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.17–3.37 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the second Sn site, Sn is bonded to four equivalent Y and one Sn atom to form distorted SnY4Sn square pyramids that share corners with two equivalent YSn12 cuboctahedra, corners with four equivalent SnY4Sn square pyramids, and edges with four equivalent SnY4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Y and seven Sn atoms. There are four shorter (3.14 Å) and two longer (3.29 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Y and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms.},

  doi          = {10.17188/1759431},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1759431

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