Materials Data on Ba5Re3NO18 by Materials Project

doi:10.17188/1268627

Title: Materials Data on Ba5Re3NO18 by Materials Project

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Abstract

Ba5(ReO5)3NO3 crystallizes in the hexagonal P6_3cm 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 2.69–3.14 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 2.79–2.87 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.88 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-555095

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; Ba5Re3NO18; Ba-N-O-Re

OSTI Identifier:: 1268627

DOI:: https://doi.org/10.17188/1268627

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                    The Materials Project. Materials Data on Ba5Re3NO18 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268627.

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                    The Materials Project. Materials Data on Ba5Re3NO18 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268627

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                    The Materials Project. 2020.  
"Materials Data on Ba5Re3NO18 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268627.  https://www.osti.gov/servlets/purl/1268627. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1268627,

  title        = {Materials Data on Ba5Re3NO18 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5(ReO5)3NO3 crystallizes in the hexagonal P6_3cm 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 2.69–3.14 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 2.79–2.87 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.88 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re7+ atom. In the second O2- site, O2- is bonded to three Ba2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+ and one N5+ atom.},

  doi          = {10.17188/1268627},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1268627

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