Materials Data on SrCu2O3 by Materials Project

doi:10.17188/1277192

Title: Materials Data on SrCu2O3 by Materials Project

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Abstract

SrCu2O3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Sr–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with ten equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent OSr4Cu2 octahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-5938

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; SrCu2O3; Cu-O-Sr

OSTI Identifier:: 1277192

DOI:: https://doi.org/10.17188/1277192

Citation Formats


                    The Materials Project. Materials Data on SrCu2O3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277192.

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                    The Materials Project. Materials Data on SrCu2O3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277192

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                    The Materials Project. 2020.  
"Materials Data on SrCu2O3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277192.  https://www.osti.gov/servlets/purl/1277192. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1277192,

  title        = {Materials Data on SrCu2O3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {SrCu2O3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Sr–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with ten equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent OSr4Cu2 octahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.},

  doi          = {10.17188/1277192},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277192

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