Materials Data on CaPrCoO4 by Materials Project

doi:10.17188/1678988

Title: Materials Data on CaPrCoO4 by Materials Project

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Abstract

CaPrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.71 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Pr3+, and one Co3+ atom to form distorted OCaPr4Co octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Pr3+, and one Co3+ atom to form distorted OCa4PrCo octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1227079

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; CaPrCoO4; Ca-Co-O-Pr

OSTI Identifier:: 1678988

DOI:: https://doi.org/10.17188/1678988

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                    The Materials Project. Materials Data on CaPrCoO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1678988.

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                    The Materials Project. Materials Data on CaPrCoO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1678988

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                    The Materials Project. 2020.  
"Materials Data on CaPrCoO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1678988.  https://www.osti.gov/servlets/purl/1678988. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1678988,

  title        = {Materials Data on CaPrCoO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CaPrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.71 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Pr3+, and one Co3+ atom to form distorted OCaPr4Co octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Pr3+, and one Co3+ atom to form distorted OCa4PrCo octahedra that share corners with seventeen OCa2Pr2Co2 octahedra, edges with eight OCaPr4Co octahedra, and faces with four equivalent OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Pr3+, and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa2Pr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–53°.},

  doi          = {10.17188/1678988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1678988

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