Materials Data on Sr8Cu8O17 by Materials Project

doi:10.17188/1296540

Title: Materials Data on Sr8Cu8O17 by Materials Project

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Abstract

Sr8Cu8O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.67 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Cu–O bond length. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.92 Å) and three longer (1.96more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-766079

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; Sr8Cu8O17; Cu-O-Sr

OSTI Identifier:: 1296540

DOI:: https://doi.org/10.17188/1296540

Citation Formats


                    The Materials Project. Materials Data on Sr8Cu8O17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296540.

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                    The Materials Project. Materials Data on Sr8Cu8O17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296540

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                    The Materials Project. 2020.  
"Materials Data on Sr8Cu8O17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296540.  https://www.osti.gov/servlets/purl/1296540. Pub date:Fri May 01 00:00:00 EDT 2020

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@article{osti_1296540,

  title        = {Materials Data on Sr8Cu8O17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr8Cu8O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.70 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.67 Å. There are four inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.95 Å) Cu–O bond length. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.91 Å) and three longer (1.96 Å) Cu–O bond length. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is one shorter (1.92 Å) and three longer (1.96 Å) Cu–O bond length. In the fourth Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.86–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–68°. In the second O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fourth O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Cu+2.25+ atoms. In the sixth O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°.},

  doi          = {10.17188/1296540},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1296540

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