Materials Data on Ba(SmSe2)2 by Materials Project

doi:10.17188/1731978

Title: Materials Data on Ba(SmSe2)2 by Materials Project

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Abstract

Ba(SmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.58 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.90–2.96 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.89–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Sm3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms.more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1193757

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; Ba(SmSe2)2; Ba-Se-Sm

OSTI Identifier:: 1731978

DOI:: https://doi.org/10.17188/1731978

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                    The Materials Project. Materials Data on Ba(SmSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1731978.

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                    The Materials Project. Materials Data on Ba(SmSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1731978

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                    The Materials Project. 2020.  
"Materials Data on Ba(SmSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1731978.  https://www.osti.gov/servlets/purl/1731978. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1731978,

  title        = {Materials Data on Ba(SmSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(SmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.58 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.90–2.96 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Sm–Se bond distances ranging from 2.89–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Sm3 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeBa2Sm3 trigonal bipyramids.},

  doi          = {10.17188/1731978},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1731978

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