Materials Data on Ba3Ti20O40 by Materials Project

doi:10.17188/1263327

Title: Materials Data on Ba3Ti20O40 by Materials Project

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Abstract

Ba3Ti20O40 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.97–3.26 Å. There are six inequivalent Ti+3.70+ sites. In the first Ti+3.70+ site, Ti+3.70+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the second Ti+3.70+ site, Ti+3.70+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the third Ti+3.70+ site, Ti+3.70+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°.more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-531527

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; Ba3Ti20O40; Ba-O-Ti

OSTI Identifier:: 1263327

DOI:: https://doi.org/10.17188/1263327

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                    The Materials Project. Materials Data on Ba3Ti20O40 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1263327.

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                    The Materials Project. Materials Data on Ba3Ti20O40 by Materials Project.  United States.  doi:https://doi.org/10.17188/1263327

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                    The Materials Project. 2020.  
"Materials Data on Ba3Ti20O40 by Materials Project".  United States.  doi:https://doi.org/10.17188/1263327.  https://www.osti.gov/servlets/purl/1263327. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1263327,

  title        = {Materials Data on Ba3Ti20O40 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Ti20O40 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.30 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.97–3.26 Å. There are six inequivalent Ti+3.70+ sites. In the first Ti+3.70+ site, Ti+3.70+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.05 Å. In the second Ti+3.70+ site, Ti+3.70+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the third Ti+3.70+ site, Ti+3.70+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the fourth Ti+3.70+ site, Ti+3.70+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the fifth Ti+3.70+ site, Ti+3.70+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ti–O bond distances ranging from 1.97–2.06 Å. In the sixth Ti+3.70+ site, Ti+3.70+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.70+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.70+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.70+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.70+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.70+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and three Ti+3.70+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.70+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.70+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.70+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.70+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.70+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.70+ atoms.},

  doi          = {10.17188/1263327},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1263327

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