Materials Data on Ba2TiO4 by Materials Project

doi:10.17188/1207142

Title: Materials Data on Ba2TiO4 by Materials Project

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Abstract

Ba2TiO4 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Ba2TiO4 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent BaO8 hexagonal bipyramids, faces with five equivalent BaO8 hexagonal bipyramids, and faces with four equivalent TiO6 octahedra. There are six shorter (2.81 Å) and two longer (2.82 Å) Ba–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

Authors:: The Materials Project

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

Other Number(s):: mp-36194

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; Ba2TiO4; Ba-O-Ti

OSTI Identifier:: 1207142

DOI:: https://doi.org/10.17188/1207142

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                    The Materials Project. Materials Data on Ba2TiO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1207142.

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                    The Materials Project. Materials Data on Ba2TiO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1207142

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                    The Materials Project. 2020.  
"Materials Data on Ba2TiO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1207142.  https://www.osti.gov/servlets/purl/1207142. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1207142,

  title        = {Materials Data on Ba2TiO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2TiO4 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Ba2TiO4 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent BaO8 hexagonal bipyramids, faces with five equivalent BaO8 hexagonal bipyramids, and faces with four equivalent TiO6 octahedra. There are six shorter (2.81 Å) and two longer (2.82 Å) Ba–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.},

  doi          = {10.17188/1207142},

  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/10.17188/1207142

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