Materials Data on Ba5(IO6)2 by Materials Project

doi:10.17188/1665617

Title: Materials Data on Ba5(IO6)2 by Materials Project

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Abstract

Ba5(O6I)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.83 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.21 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.21 Å. There are eight inequivalent O sites. In the first O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.92 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1194622

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; Ba5(IO6)2; Ba-I-O

OSTI Identifier:: 1665617

DOI:: https://doi.org/10.17188/1665617

Citation Formats


                    The Materials Project. Materials Data on Ba5(IO6)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1665617.

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                    The Materials Project. Materials Data on Ba5(IO6)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1665617

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                    The Materials Project. 2019.  
"Materials Data on Ba5(IO6)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1665617.  https://www.osti.gov/servlets/purl/1665617. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1665617,

  title        = {Materials Data on Ba5(IO6)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba5(O6I)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.33 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.83 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.21 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.15 Å. In the fifth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.21 Å. There are eight inequivalent O sites. In the first O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.92 Å. In the second O site, O is bonded in a 4-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the third O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.94 Å. In the fourth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I trigonal bipyramids. The O–I bond length is 1.90 Å. In the fifth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. In the sixth O site, O is bonded to four Ba and one I atom to form a mixture of distorted edge and corner-sharing OBa4I square pyramids. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a 1-coordinate geometry to five Ba and one I atom. The O–I bond length is 1.92 Å. In the eighth O site, O is bonded in a 5-coordinate geometry to four Ba and one I atom. The O–I bond length is 1.91 Å. There are two inequivalent I sites. In the first I site, I is bonded in an octahedral geometry to six O atoms. In the second I site, I is bonded in an octahedral geometry to six O atoms.},

  doi          = {10.17188/1665617},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1665617

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