Materials Data on Sr4NbCoO8 by Materials Project

doi:10.17188/1745859

Title: Materials Data on Sr4NbCoO8 by Materials Project

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Abstract

Sr4NbCoO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm 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 2.42–2.82 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 2.50–2.82 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.06 Å) Nb–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.09 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co3+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr4NbCo octahedra, edges with eight OSr5Co octahedra, and faces with fourmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1218456

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; Sr4NbCoO8; Co-Nb-O-Sr

OSTI Identifier:: 1745859

DOI:: https://doi.org/10.17188/1745859

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                    The Materials Project. Materials Data on Sr4NbCoO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745859.

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                    The Materials Project. Materials Data on Sr4NbCoO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1745859

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                    The Materials Project. 2020.  
"Materials Data on Sr4NbCoO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1745859.  https://www.osti.gov/servlets/purl/1745859. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1745859,

  title        = {Materials Data on Sr4NbCoO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4NbCoO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm 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 2.42–2.82 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 2.50–2.82 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.06 Å) Nb–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.09 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co3+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr4NbCo octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to five Sr2+ and one Nb5+ atom to form distorted OSr5Nb octahedra that share corners with seventeen OSr4NbCo octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the third O2- site, O2- is bonded to four Sr2+, one Nb5+, and one Co3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr4NbCo octahedra. The corner-sharing octahedra tilt angles range from 0–57°.},

  doi          = {10.17188/1745859},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1745859

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