Materials Data on Sm2Zr2O7 by Materials Project

doi:10.17188/1282702

Title: Materials Data on Sm2Zr2O7 by Materials Project

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Abstract

Sm2Zr2O7 crystallizes in the orthorhombic Pmma 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 four shorter (2.24 Å) and two longer (2.39 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are four shorter (2.34 Å) and two longer (2.35 Å) Sm–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.60 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OSmZr3 tetrahedra. In the second O2- site, O2- is bonded tomore »« less

Publication Date:: Thu May 11 04:00:00 UTC 2017

Other Number(s):: mp-675436

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; O-Sm-Zr; Sm2Zr2O7; crystal structure

OSTI Identifier:: 1282702

DOI:: https://doi.org/10.17188/1282702

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                    Materials Data on Sm2Zr2O7 by Materials Project.  United States: N. p., 2017. 
        Web.  doi:10.17188/1282702.

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                    Materials Data on Sm2Zr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282702

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                    2017.  
"Materials Data on Sm2Zr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282702.  https://www.osti.gov/servlets/purl/1282702. Pub date:Thu May 11 04:00:00 UTC 2017

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@article{osti_1282702,

  title        = {Materials Data on Sm2Zr2O7 by Materials Project},

  
  abstractNote = {Sm2Zr2O7 crystallizes in the orthorhombic Pmma 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 four shorter (2.24 Å) and two longer (2.39 Å) Sm–O bond lengths. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are four shorter (2.34 Å) and two longer (2.35 Å) Sm–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.60 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.39 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OSmZr3 tetrahedra. In the second O2- site, O2- is bonded to one Sm3+ and three Zr4+ atoms to form a mixture of corner and edge-sharing OSmZr3 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the fifth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form distorted OSm3Zr tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with four OSmZr3 tetrahedra.},

  doi          = {10.17188/1282702},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu May 11 04:00:00 UTC 2017},

  month        = {Thu May 11 04:00:00 UTC 2017}

}

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DOI: https://doi.org/10.17188/1282702

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