Materials Data on Sr4Cu2O7 by Materials Project

doi:10.17188/1296735

Title: Materials Data on Sr4Cu2O7 by Materials Project

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Abstract

Sr4Cu2O7 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 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the second 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 2.50–2.80 Å. Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with eight OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the second O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with eight OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–61°. Inmore »« less

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-766217

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; Sr4Cu2O7; Cu-O-Sr

OSTI Identifier:: 1296735

DOI:: https://doi.org/10.17188/1296735

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                    The Materials Project. Materials Data on Sr4Cu2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1296735.

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                    The Materials Project. Materials Data on Sr4Cu2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1296735

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                    The Materials Project. 2020.  
"Materials Data on Sr4Cu2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1296735.  https://www.osti.gov/servlets/purl/1296735. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1296735,

  title        = {Materials Data on Sr4Cu2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4Cu2O7 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 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. In the second 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 2.50–2.80 Å. Cu3+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with eight OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–62°. In the second O2- site, O2- is bonded to five Sr2+ and one Cu3+ atom to form distorted OSr5Cu octahedra that share corners with eight OSr5Cu octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–61°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 44–62°.},

  doi          = {10.17188/1296735},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1296735

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