Materials Data on Sm4ZrO8 by Materials Project

doi:10.17188/1729927

Title: Materials Data on Sm4ZrO8 by Materials Project

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Abstract

Sm4ZrO8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.52 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sm–O bond distances ranging from 2.19–2.45 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.33 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OSm2Zr2 tetrahedra. In the fourth O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1173349

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; Sm4ZrO8; O-Sm-Zr

OSTI Identifier:: 1729927

DOI:: https://doi.org/10.17188/1729927

Citation Formats


                    The Materials Project. Materials Data on Sm4ZrO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1729927.

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                    The Materials Project. Materials Data on Sm4ZrO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729927

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                    The Materials Project. 2020.  
"Materials Data on Sm4ZrO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729927.  https://www.osti.gov/servlets/purl/1729927. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1729927,

  title        = {Materials Data on Sm4ZrO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm4ZrO8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.52 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sm–O bond distances ranging from 2.19–2.45 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.33 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OSm2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OSm2Zr2 tetrahedra.},

  doi          = {10.17188/1729927},

  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/10.17188/1729927

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