Materials Data on Sr2CaPr3(CuO3)4 by Materials Project

doi:10.17188/1686060

Title: Materials Data on Sr2CaPr3(CuO3)4 by Materials Project

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Abstract

Sr2CaPr3(CuO3)4 crystallizes in the orthorhombic Amm2 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 2.46–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.59 Å) Sr–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.58 Å) Ca–O bond lengths. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.77 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.76 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.76 Å. There are four inequivalent Cu2+ sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1218853

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; Sr2CaPr3(CuO3)4; Ca-Cu-O-Pr-Sr

OSTI Identifier:: 1686060

DOI:: https://doi.org/10.17188/1686060

Citation Formats


                    The Materials Project. Materials Data on Sr2CaPr3(CuO3)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686060.

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                    The Materials Project. Materials Data on Sr2CaPr3(CuO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686060

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                    The Materials Project. 2020.  
"Materials Data on Sr2CaPr3(CuO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686060.  https://www.osti.gov/servlets/purl/1686060. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1686060,

  title        = {Materials Data on Sr2CaPr3(CuO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2CaPr3(CuO3)4 crystallizes in the orthorhombic Amm2 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 2.46–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.59 Å) Sr–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.58 Å) Ca–O bond lengths. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.77 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.76 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.76 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.31 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.37 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.12 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Ca2+, one Pr+3.33+, and two Cu2+ atoms to form distorted OSr2CaPrCu2 octahedra that share corners with eleven OSr2CaPrCu2 octahedra, edges with three OSrCaPr2Cu2 octahedra, and faces with five OSr2Pr3Cu octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to one Sr2+, one Ca2+, two Pr+3.33+, and two Cu2+ atoms to form distorted OSrCaPr2Cu2 octahedra that share corners with eleven OSr2CaPrCu2 octahedra, edges with three OSrCaPr2Cu2 octahedra, and faces with five OSrCaPr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Pr+3.33+, and one Cu2+ atom to form distorted OSr2Pr3Cu octahedra that share corners with sixteen OSrCaPr2Cu2 octahedra, edges with two equivalent OSrPr4Cu octahedra, and faces with four equivalent OSr2CaPrCu2 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Pr+3.33+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Pr+3.33+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, four Pr+3.33+, and one Cu2+ atom to form distorted OSrPr4Cu octahedra that share corners with sixteen OSrCaPr2Cu2 octahedra, edges with two equivalent OSr2Pr3Cu octahedra, and faces with four equivalent OSrCaPr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 15–53°.},

  doi          = {10.17188/1686060},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1686060

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