Materials Data on Ta2Be2O5 by Materials Project

doi:10.17188/1316130

Title: Materials Data on Ta2Be2O5 by Materials Project

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Abstract

Be2Ta2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be2+ is bonded to five O2- atoms to form distorted BeO5 square pyramids that share corners with five equivalent BeO5 square pyramids and faces with four equivalent TaO12 cuboctahedra. There is one shorter (1.58 Å) and four longer (1.80 Å) Be–O bond length. There are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ta–O bond lengths are 2.19 Å. In the second Ta3+ site, Ta3+ is bonded to twelve O2- atoms to form TaO12 cuboctahedra that share corners with four equivalent TaO12 cuboctahedra, faces with four equivalent TaO12 cuboctahedra, and faces with eight equivalent BeO5 square pyramids. There are four shorter (2.50 Å) and eight longer (2.61 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Be2+ and four Ta3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Ta3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-979416

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; Ta2Be2O5; Be-O-Ta

OSTI Identifier:: 1316130

DOI:: https://doi.org/10.17188/1316130

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                    The Materials Project. Materials Data on Ta2Be2O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1316130.

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                    The Materials Project. Materials Data on Ta2Be2O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1316130

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                    The Materials Project. 2020.  
"Materials Data on Ta2Be2O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1316130.  https://www.osti.gov/servlets/purl/1316130. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1316130,

  title        = {Materials Data on Ta2Be2O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Be2Ta2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Be2+ is bonded to five O2- atoms to form distorted BeO5 square pyramids that share corners with five equivalent BeO5 square pyramids and faces with four equivalent TaO12 cuboctahedra. There is one shorter (1.58 Å) and four longer (1.80 Å) Be–O bond length. There are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ta–O bond lengths are 2.19 Å. In the second Ta3+ site, Ta3+ is bonded to twelve O2- atoms to form TaO12 cuboctahedra that share corners with four equivalent TaO12 cuboctahedra, faces with four equivalent TaO12 cuboctahedra, and faces with eight equivalent BeO5 square pyramids. There are four shorter (2.50 Å) and eight longer (2.61 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Be2+ and four Ta3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Be2+ and four equivalent Ta3+ atoms.},

  doi          = {10.17188/1316130},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1316130

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