Materials Data on Sr(ErS2)2 by Materials Project

doi:10.17188/1712408

Title: Materials Data on Sr(ErS2)2 by Materials Project

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Abstract

Sr(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.09–3.32 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.69–2.74 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.67–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Er3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms.more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1193662

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(ErS2)2; Er-S-Sr

OSTI Identifier:: 1712408

DOI:: https://doi.org/10.17188/1712408

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                    The Materials Project. Materials Data on Sr(ErS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1712408.

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                    The Materials Project. Materials Data on Sr(ErS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1712408

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                    The Materials Project. 2020.  
"Materials Data on Sr(ErS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1712408.  https://www.osti.gov/servlets/purl/1712408. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1712408,

  title        = {Materials Data on Sr(ErS2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr(ErS2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.09–3.32 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.69–2.74 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Er–S bond distances ranging from 2.67–2.76 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Er3 square pyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Er3+ atoms. In the fourth S2- site, S2- is bonded to two equivalent Sr2+ and three equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SSr2Er3 trigonal bipyramids.},

  doi          = {10.17188/1712408},

  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/10.17188/1712408

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