Materials Data on SrTa2H2O7 by Materials Project

doi:10.17188/1316959

Title: Materials Data on SrTa2H2O7 by Materials Project

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Abstract

H2SrTa2O7 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two H2SrTa2O7 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.82 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ta–O bond distances ranging from 1.89–2.08 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and twomore » equivalent Ta5+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-990430

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; SrTa2H2O7; H-O-Sr-Ta

OSTI Identifier:: 1316959

DOI:: https://doi.org/10.17188/1316959

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                    The Materials Project. Materials Data on SrTa2H2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316959.

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                    The Materials Project. Materials Data on SrTa2H2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316959

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                    The Materials Project. 2020.  
"Materials Data on SrTa2H2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316959.  https://www.osti.gov/servlets/purl/1316959. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1316959,

  title        = {Materials Data on SrTa2H2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {H2SrTa2O7 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two H2SrTa2O7 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.82 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Ta–O bond distances ranging from 1.89–2.08 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Ta5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Ta5+ atoms.},

  doi          = {10.17188/1316959},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1316959

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