Materials Data on Sr5Ta4O15 by Materials Project

doi:10.17188/1298915

Title: Materials Data on Sr5Ta4O15 by Materials Project

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Abstract

Sr5Ta4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.63 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.57 Å) and three longer (2.59 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 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 six TaO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are three shorter (1.96 Å) and three longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share cornersmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-769582

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; Sr5Ta4O15; O-Sr-Ta

OSTI Identifier:: 1298915

DOI:: https://doi.org/10.17188/1298915

Citation Formats


                    The Materials Project. Materials Data on Sr5Ta4O15 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298915.

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                    The Materials Project. Materials Data on Sr5Ta4O15 by Materials Project.  United States.  doi:https://doi.org/10.17188/1298915

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                    The Materials Project. 2020.  
"Materials Data on Sr5Ta4O15 by Materials Project".  United States.  doi:https://doi.org/10.17188/1298915.  https://www.osti.gov/servlets/purl/1298915. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1298915,

  title        = {Materials Data on Sr5Ta4O15 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr5Ta4O15 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.63 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.57 Å) and three longer (2.59 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 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 six TaO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are three shorter (1.96 Å) and three longer (2.06 Å) Ta–O bond lengths. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with three equivalent TaO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There are three shorter (1.89 Å) and three longer (2.19 Å) Ta–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1298915},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1298915

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