Materials Data on Ba2ReO5 by Materials Project

doi:10.17188/1262517

Title: Materials Data on Ba2ReO5 by Materials Project

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Abstract

Ba2ReO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Re6+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Re–O bond distances ranging from 1.88–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Re6+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Re6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re6+ atom.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-505390

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; Ba2ReO5; Ba-O-Re

OSTI Identifier:: 1262517

DOI:: https://doi.org/10.17188/1262517

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                    The Materials Project. Materials Data on Ba2ReO5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262517.

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                    The Materials Project. Materials Data on Ba2ReO5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262517

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                    The Materials Project. 2020.  
"Materials Data on Ba2ReO5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262517.  https://www.osti.gov/servlets/purl/1262517. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1262517,

  title        = {Materials Data on Ba2ReO5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2ReO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.94 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Re6+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Re–O bond distances ranging from 1.88–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Re6+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Re6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one Re6+ atom.},

  doi          = {10.17188/1262517},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262517

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