Materials Data on BaTi8O16 by Materials Project

doi:10.17188/1288829

Title: Materials Data on BaTi8O16 by Materials Project

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Abstract

BaTi8O16 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.22 Å. There are eight inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 47–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the fourth Ti+3.75+ site, Ti+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt anglesmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-752852

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; BaTi8O16; Ba-O-Ti

OSTI Identifier:: 1288829

DOI:: https://doi.org/10.17188/1288829

Citation Formats


                    The Materials Project. Materials Data on BaTi8O16 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1288829.

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                    The Materials Project. Materials Data on BaTi8O16 by Materials Project.  United States.  doi:https://doi.org/10.17188/1288829

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                    The Materials Project. 2020.  
"Materials Data on BaTi8O16 by Materials Project".  United States.  doi:https://doi.org/10.17188/1288829.  https://www.osti.gov/servlets/purl/1288829. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1288829,

  title        = {Materials Data on BaTi8O16 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaTi8O16 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.22 Å. There are eight inequivalent Ti+3.75+ sites. In the first Ti+3.75+ site, Ti+3.75+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the second Ti+3.75+ site, Ti+3.75+ 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 47–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.03 Å. In the third Ti+3.75+ site, Ti+3.75+ 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 47–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.02 Å. In the fourth Ti+3.75+ site, Ti+3.75+ 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 49–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.04 Å. In the fifth Ti+3.75+ site, Ti+3.75+ 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 1.95–2.05 Å. In the sixth Ti+3.75+ site, Ti+3.75+ 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 46–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the seventh Ti+3.75+ site, Ti+3.75+ 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 eighth Ti+3.75+ site, Ti+3.75+ 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 1.93–2.04 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and three Ti+3.75+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.75+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.75+ atoms.},

  doi          = {10.17188/1288829},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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