Materials Data on Sr2ZnReO6 by Materials Project

doi:10.17188/1270948

Title: Materials Data on Sr2ZnReO6 by Materials Project

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Abstract

Sr2ReZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There is two shorter (1.94 Å) and four longer (1.95 Å) Re–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. All Zn–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom.

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-559614

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; Sr2ZnReO6; O-Re-Sr-Zn

OSTI Identifier:: 1270948

DOI:: https://doi.org/10.17188/1270948

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                    The Materials Project. Materials Data on Sr2ZnReO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270948.

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                    The Materials Project. Materials Data on Sr2ZnReO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270948

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                    The Materials Project. 2020.  
"Materials Data on Sr2ZnReO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270948.  https://www.osti.gov/servlets/purl/1270948. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1270948,

  title        = {Materials Data on Sr2ZnReO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2ReZnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.19 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. There is two shorter (1.94 Å) and four longer (1.95 Å) Re–O bond length. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. All Zn–O bond lengths are 2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Re6+, and one Zn2+ atom.},

  doi          = {10.17188/1270948},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270948

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