Materials Data on Sr(YSe2)2 by Materials Project

doi:10.17188/1704737

Title: Materials Data on Sr(YSe2)2 by Materials Project

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Abstract

Sr(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.22–3.54 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Y–Se bond distances ranging from 2.85–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Y–Se bond distances ranging from 2.83–2.92 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Y3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: Fri Jan 11 00:00:00 EST 2019

Other Number(s):: mp-1193100

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; Sr(YSe2)2; Se-Sr-Y

OSTI Identifier:: 1704737

DOI:: https://doi.org/10.17188/1704737

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                    The Materials Project. Materials Data on Sr(YSe2)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1704737.

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                    The Materials Project. Materials Data on Sr(YSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1704737

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                    The Materials Project. 2019.  
"Materials Data on Sr(YSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1704737.  https://www.osti.gov/servlets/purl/1704737. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1704737,

  title        = {Materials Data on Sr(YSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr(YSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sr–Se bond distances ranging from 3.22–3.54 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Y–Se bond distances ranging from 2.85–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing YSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Y–Se bond distances ranging from 2.83–2.92 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Sr2+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Y3 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing SeSr2Y3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three equivalent Y3+ atoms.},

  doi          = {10.17188/1704737},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jan 11 00:00:00 EST 2019},

  month        = {Fri Jan 11 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1704737

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