Materials Data on Al2Se3O28 by Materials Project

doi:10.17188/1681320

Title: Materials Data on Al2Se3O28 by Materials Project

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Abstract

Al2SeO16(SeO2)2(O2)4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules, two Al2SeO16 clusters, and four SeO2 clusters. In each Al2SeO16 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.00 Å. In the second Al site, Al is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.12 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–2.00 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a single-bondmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1229334

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; Al2Se3O28; Al-O-Se

OSTI Identifier:: 1681320

DOI:: https://doi.org/10.17188/1681320

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                    The Materials Project. Materials Data on Al2Se3O28 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1681320.

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                    The Materials Project. Materials Data on Al2Se3O28 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681320

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                    The Materials Project. 2020.  
"Materials Data on Al2Se3O28 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681320.  https://www.osti.gov/servlets/purl/1681320. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1681320,

  title        = {Materials Data on Al2Se3O28 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2SeO16(SeO2)2(O2)4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules, two Al2SeO16 clusters, and four SeO2 clusters. In each Al2SeO16 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.00 Å. In the second Al site, Al is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.12 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–2.00 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Al, one Se, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.41 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Se and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Al and one O atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom.},

  doi          = {10.17188/1681320},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1681320

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