Materials Data on BaCuO2 by Materials Project

doi:10.17188/1289213

Title: Materials Data on BaCuO2 by Materials Project

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Abstract

BaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°.more »« less

Authors:: The Materials Project

Publication Date:: 2014-05-05

Other Number(s):: mp-754008

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; BaCuO2; Ba-Cu-O

OSTI Identifier:: 1289213

DOI:: https://doi.org/10.17188/1289213

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                    The Materials Project. Materials Data on BaCuO2 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1289213.

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                    The Materials Project. Materials Data on BaCuO2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1289213

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                    The Materials Project. 2014.  
"Materials Data on BaCuO2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1289213.  https://www.osti.gov/servlets/purl/1289213. Pub date:Mon May 05 00:00:00 EDT 2014

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@article{osti_1289213,

  title        = {Materials Data on BaCuO2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaCuO2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.24 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form corner-sharing CuO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third O2- site, O2- is bonded to four Ba2+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent Cu2+ atoms.},

  doi          = {10.17188/1289213},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1289213

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Materials Data on BaCuO2 by Materials Project

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