Materials Data on Ba4Ir3O10 by Materials Project

doi:10.17188/1192334

Title: Materials Data on Ba4Ir3O10 by Materials Project

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Abstract

Ba4Ir3O10 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ir–O bond distances ranging from 1.98–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-17102

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; Ba4Ir3O10; Ba-Ir-O

OSTI Identifier:: 1192334

DOI:: https://doi.org/10.17188/1192334

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                    The Materials Project. Materials Data on Ba4Ir3O10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192334.

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                    The Materials Project. Materials Data on Ba4Ir3O10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192334

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                    The Materials Project. 2020.  
"Materials Data on Ba4Ir3O10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192334.  https://www.osti.gov/servlets/purl/1192334. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1192334,

  title        = {Materials Data on Ba4Ir3O10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba4Ir3O10 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.13 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form face-sharing IrO6 octahedra. There are four shorter (2.06 Å) and two longer (2.07 Å) Ir–O bond lengths. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form a mixture of corner and face-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ir–O bond distances ranging from 1.98–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ir4+ atoms. In the fifth O2- site, O2- is bonded to four Ba2+ and two Ir4+ atoms to form a mixture of distorted corner and edge-sharing OBa4Ir2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.},

  doi          = {10.17188/1192334},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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