Materials Data on Ba8Sb4H2O by Materials Project

doi:10.17188/1654967

Title: Materials Data on Ba8Sb4H2O by Materials Project

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Abstract

Ba8Sb4H2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.66 Å. Both Ba–O bond lengths are 2.63 Å. In the second Ba2+ site, Ba2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing BaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are one shorter (3.61 Å) and four longer (3.78 Å) Ba–Sb bond lengths. The Ba–O bond length is 3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent H1- atoms. All Ba–Sb bond lengths are 3.74 Å. All Ba–H bond lengths are 2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five Sb3- and one H1- atom. There are one shorter (3.50 Å) and four longer (3.80 Å) Ba–Sb bond lengths. The Ba–H bond length is 2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinatemore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-1104424

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; Ba8Sb4H2O; Ba-H-O-Sb

OSTI Identifier:: 1654967

DOI:: https://doi.org/10.17188/1654967

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                    The Materials Project. Materials Data on Ba8Sb4H2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1654967.

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                    The Materials Project. Materials Data on Ba8Sb4H2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1654967

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                    The Materials Project. 2020.  
"Materials Data on Ba8Sb4H2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1654967.  https://www.osti.gov/servlets/purl/1654967. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1654967,

  title        = {Materials Data on Ba8Sb4H2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba8Sb4H2O crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a linear geometry to four equivalent Sb3- and two equivalent O2- atoms. All Ba–Sb bond lengths are 3.66 Å. Both Ba–O bond lengths are 2.63 Å. In the second Ba2+ site, Ba2+ is bonded to five Sb3- and one O2- atom to form a mixture of distorted corner and edge-sharing BaSb5O octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are one shorter (3.61 Å) and four longer (3.78 Å) Ba–Sb bond lengths. The Ba–O bond length is 3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent H1- atoms. All Ba–Sb bond lengths are 3.74 Å. All Ba–H bond lengths are 2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five Sb3- and one H1- atom. There are one shorter (3.50 Å) and four longer (3.80 Å) Ba–Sb bond lengths. The Ba–H bond length is 2.63 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. H1- is bonded to five Ba2+ atoms to form a mixture of distorted corner and edge-sharing HBa5 trigonal bipyramids. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1654967},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1654967

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