Materials Data on Ba4Nd8Cu3PtO20 by Materials Project

doi:10.17188/1712050

Title: Materials Data on Ba4Nd8Cu3PtO20 by Materials Project

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Abstract

Ba4Nd8PtCu3O20 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.01 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. In the fourth Nd3+ site,more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1228282

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; Ba4Nd8Cu3PtO20; Ba-Cu-Nd-O-Pt

OSTI Identifier:: 1712050

DOI:: https://doi.org/10.17188/1712050

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                    The Materials Project. Materials Data on Ba4Nd8Cu3PtO20 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1712050.

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                    The Materials Project. Materials Data on Ba4Nd8Cu3PtO20 by Materials Project.  United States.  doi:https://doi.org/10.17188/1712050

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                    The Materials Project. 2020.  
"Materials Data on Ba4Nd8Cu3PtO20 by Materials Project".  United States.  doi:https://doi.org/10.17188/1712050.  https://www.osti.gov/servlets/purl/1712050. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1712050,

  title        = {Materials Data on Ba4Nd8Cu3PtO20 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Nd8PtCu3O20 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.95–3.01 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.62 Å. Pt5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–34°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Pt5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Cu1+ atom.},

  doi          = {10.17188/1712050},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1712050

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