Materials Data on Ba3Sb2O by Materials Project

doi:10.17188/1204341

Title: Materials Data on Ba3Sb2O by Materials Project

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Abstract

Ba3Sb2O crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted bent 150 degrees geometry to four Sb2- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.85 Å. Both Ba–O bond lengths are 2.67 Å. In the second Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.71–3.74 Å. The Ba–O bond length is 2.55 Å. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.68–3.81 Å. The Ba–O bond length is 2.55 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. O2- is bonded to four Ba2+more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-29911

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; Ba3Sb2O; Ba-O-Sb

OSTI Identifier:: 1204341

DOI:: https://doi.org/10.17188/1204341

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                    The Materials Project. Materials Data on Ba3Sb2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204341.

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                    The Materials Project. Materials Data on Ba3Sb2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1204341

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                    The Materials Project. 2020.  
"Materials Data on Ba3Sb2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1204341.  https://www.osti.gov/servlets/purl/1204341. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1204341,

  title        = {Materials Data on Ba3Sb2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Sb2O crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted bent 150 degrees geometry to four Sb2- and two equivalent O2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.85 Å. Both Ba–O bond lengths are 2.67 Å. In the second Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.71–3.74 Å. The Ba–O bond length is 2.55 Å. In the third Ba2+ site, Ba2+ is bonded in a single-bond geometry to six Sb2- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.68–3.81 Å. The Ba–O bond length is 2.55 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb2- site, Sb2- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb2- atom. The Sb–Sb bond length is 2.89 Å. O2- is bonded to four Ba2+ atoms to form corner-sharing OBa4 tetrahedra.},

  doi          = {10.17188/1204341},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1204341

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