Materials Data on Sm2Zr2O7 by Materials Project

doi:10.17188/1301464

Title: Materials Data on Sm2Zr2O7 by Materials Project

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Abstract

Sm2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.62 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.95 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.62 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.96 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Zr–O bond distances ranging from 2.03–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There aremore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-772758

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; Sm2Zr2O7; O-Sm-Zr

OSTI Identifier:: 1301464

DOI:: https://doi.org/10.17188/1301464

Citation Formats


                    The Materials Project. Materials Data on Sm2Zr2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1301464.

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                    The Materials Project. Materials Data on Sm2Zr2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1301464

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                    The Materials Project. 2020.  
"Materials Data on Sm2Zr2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1301464.  https://www.osti.gov/servlets/purl/1301464. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1301464,

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

  author       = {The Materials Project},

  abstractNote = {Sm2Zr2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.62 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.95 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.62 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.96 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Zr–O bond distances ranging from 2.03–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–46°. There are a spread of Zr–O bond distances ranging from 2.01–2.32 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Zr–O bond distances ranging from 1.99–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–51°. There are a spread of Zr–O bond distances ranging from 2.01–2.41 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form distorted OSm3Zr tetrahedra that share corners with two equivalent OSm3Zr tetrahedra and an edgeedge with one OSm2Zr2 trigonal pyramid. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and two equivalent Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Zr4+ atom. In the ninth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the tenth O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Sm3+ and two Zr4+ atoms to form distorted OSm2Zr2 trigonal pyramids that share a cornercorner with one OSm2Zr2 tetrahedra and edges with two OSm3Zr tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and two equivalent Zr4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two Zr4+ atoms.},

  doi          = {10.17188/1301464},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1301464

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