Materials Data on Sr4Ta2O9 by Materials Project

doi:10.17188/1298680

Title: Materials Data on Sr4Ta2O9 by Materials Project

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Abstract

Sr4Ta2O9 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Sr–O bond distances ranging from 2.41–2.45 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Sr–O bond distances ranging from 2.42–2.44 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.07 Å. There are two inequivalent Ta5+ sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-769246

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; Sr4Ta2O9; O-Sr-Ta

OSTI Identifier:: 1298680

DOI:: https://doi.org/10.17188/1298680

Citation Formats


                    The Materials Project. Materials Data on Sr4Ta2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298680.

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                    The Materials Project. Materials Data on Sr4Ta2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298680

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                    The Materials Project. 2020.  
"Materials Data on Sr4Ta2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298680.  https://www.osti.gov/servlets/purl/1298680. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1298680,

  title        = {Materials Data on Sr4Ta2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4Ta2O9 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Sr–O bond distances ranging from 2.41–2.45 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six TaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–36°. There are a spread of Sr–O bond distances ranging from 2.42–2.44 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.91 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.07 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three SrO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Ta–O bond distances ranging from 1.92–2.19 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with three SrO6 octahedra and corners with three TaO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ta–O bond distances ranging from 1.94–2.19 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to two Sr2+ and two Ta5+ atoms to form distorted corner-sharing OSr2Ta2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Ta5+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Ta5+ atom to form distorted corner-sharing OSr3Ta tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1298680},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298680

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