Materials Data on Ba2Sc2B4O11 by Materials Project

doi:10.17188/1270450

Title: Materials Data on Ba2Sc2B4O11 by Materials Project

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Abstract

Ba2Sc2B4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-20

Other Number(s):: mp-558688

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; Ba2Sc2B4O11; B-Ba-O-Sc

OSTI Identifier:: 1270450

DOI:: https://doi.org/10.17188/1270450

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                    The Materials Project. Materials Data on Ba2Sc2B4O11 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270450.

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                    The Materials Project. Materials Data on Ba2Sc2B4O11 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270450

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                    The Materials Project. 2020.  
"Materials Data on Ba2Sc2B4O11 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270450.  https://www.osti.gov/servlets/purl/1270450. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1270450,

  title        = {Materials Data on Ba2Sc2B4O11 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Sc2B4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.97 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.20 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.45 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sc3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent B3+ atoms.},

  doi          = {10.17188/1270450},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1270450

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