Materials Data on BaSm2O4 by Materials Project

doi:10.17188/1192800

Title: Materials Data on BaSm2O4 by Materials Project

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Abstract

Sm2BaO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Sm–O bond distances ranging from 2.32–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Sm3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form amore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-17960

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; BaSm2O4; Ba-O-Sm

OSTI Identifier:: 1192800

DOI:: https://doi.org/10.17188/1192800

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                    The Materials Project. Materials Data on BaSm2O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192800.

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                    The Materials Project. Materials Data on BaSm2O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192800

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                    The Materials Project. 2020.  
"Materials Data on BaSm2O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192800.  https://www.osti.gov/servlets/purl/1192800. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1192800,

  title        = {Materials Data on BaSm2O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm2BaO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SmO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Sm–O bond distances ranging from 2.32–2.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Sm3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing OBa2Sm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Sm3+ atoms.},

  doi          = {10.17188/1192800},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1192800

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