Materials Data on Sr2Co2O5 (SG:46) by Materials Project

doi:10.17188/1475602

Title: Materials Data on Sr2Co2O5 (SG:46) by Materials Project

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Abstract

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Publication Date:: 2018-06-03

Other Number(s):: mp-1099595

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; Co-O-SrICSD-173695; crystal structure; electronic bandstructure; ICSD-162240; ICSD-173696; ICSD-173697; Sr2Co2O5

OSTI Identifier:: 1475602

DOI:: https://doi.org/10.17188/1475602

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                    Materials Data on Sr2Co2O5 (SG:46) by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1475602.

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                    Materials Data on Sr2Co2O5 (SG:46) by Materials Project.  United States.  doi:https://doi.org/10.17188/1475602

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                    2018.  
"Materials Data on Sr2Co2O5 (SG:46) by Materials Project".  United States.  doi:https://doi.org/10.17188/1475602.  https://www.osti.gov/servlets/purl/1475602. Pub date:Sun Jun 03 20:00:00 EDT 2018

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@article{osti_1475602,

  title        = {Materials Data on Sr2Co2O5 (SG:46) by Materials Project},

  
  abstractNote = {Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations},

  doi          = {10.17188/1475602},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {6}

}

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DOI: https://doi.org/10.17188/1475602

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Materials Data on Sr2Co2O5 (SG:46) by Materials Project

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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Sr2Co2O5 by Materials Project

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Sr2O5(Co)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of four cobalt molecules and one Sr2O5 framework. In the Sr2O5 framework, Sr2+ is bonded to five O2- atoms to form distorted corner-sharing SrO5 square pyramids. There are one shorter (2.15 Å) and four longer (2.30 Å) Sr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Sr2+ atoms.
Materials Data on Sr2Co2O5 by Materials Project

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Sr2Co2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.84 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There aremore »« less
Materials Data on Sr2Co2O5 by Materials Project

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Sr2Co2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.11 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging frommore »« less
Materials Data on Sr2Co2O5 by Materials Project

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Sr2Co2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.08 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.08 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners withmore »« less

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