Materials Data on Sr2IrO4 by Materials Project

doi:10.17188/1208551

Title: Materials Data on Sr2IrO4 by Materials Project

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Abstract

Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–5°.

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-4998

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; Sr2IrO4; Ir-O-Sr

OSTI Identifier:: 1208551

DOI:: https://doi.org/10.17188/1208551

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                    The Materials Project. Materials Data on Sr2IrO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208551.

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                    The Materials Project. Materials Data on Sr2IrO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208551

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                    The Materials Project. 2020.  
"Materials Data on Sr2IrO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208551.  https://www.osti.gov/servlets/purl/1208551. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1208551,

  title        = {Materials Data on Sr2IrO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–5°.},

  doi          = {10.17188/1208551},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208551

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