Materials Data on Ba2GdReO6 by Materials Project

doi:10.17188/1662326

Title: Materials Data on Ba2GdReO6 by Materials Project

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Abstract

Ba2GdReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.29 Å) and two longer (2.30 Å) Gd–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. All Re–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom.more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1214941

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; Ba2GdReO6; Ba-Gd-O-Re

OSTI Identifier:: 1662326

DOI:: https://doi.org/10.17188/1662326

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                    The Materials Project. Materials Data on Ba2GdReO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1662326.

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                    The Materials Project. Materials Data on Ba2GdReO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662326

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                    The Materials Project. 2019.  
"Materials Data on Ba2GdReO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662326.  https://www.osti.gov/servlets/purl/1662326. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1662326,

  title        = {Materials Data on Ba2GdReO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2GdReO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent GdO6 octahedra, and faces with four equivalent ReO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.26 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are four shorter (2.29 Å) and two longer (2.30 Å) Gd–O bond lengths. Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. All Re–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Gd3+, and one Re5+ atom.},

  doi          = {10.17188/1662326},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1662326

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