Materials Data on Ba2GdCu3SO6 by Materials Project

doi:10.17188/1729386

Title: Materials Data on Ba2GdCu3SO6 by Materials Project

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Abstract

Ba2GdCu3SO6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight O2- atoms. Both Ba–S bond lengths are 3.14 Å. There are a spread of Ba–O bond distances ranging from 2.89–3.06 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.55 Å) Gd–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Cu–S bond lengths are 2.10 Å. Both Cu–O bond lengths are 1.92 Å. S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1214929

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; Ba2GdCu3SO6; Ba-Cu-Gd-O-S

OSTI Identifier:: 1729386

DOI:: https://doi.org/10.17188/1729386

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                    The Materials Project. Materials Data on Ba2GdCu3SO6 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1729386.

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                    The Materials Project. Materials Data on Ba2GdCu3SO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1729386

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                    The Materials Project. 2019.  
"Materials Data on Ba2GdCu3SO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1729386.  https://www.osti.gov/servlets/purl/1729386. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1729386,

  title        = {Materials Data on Ba2GdCu3SO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2GdCu3SO6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight O2- atoms. Both Ba–S bond lengths are 3.14 Å. There are a spread of Ba–O bond distances ranging from 2.89–3.06 Å. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.55 Å) Gd–O bond lengths. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.56 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to two equivalent S2- and two equivalent O2- atoms. Both Cu–S bond lengths are 2.10 Å. Both Cu–O bond lengths are 1.92 Å. S2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.33+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Cu+2.33+ atoms to form a mixture of distorted corner and edge-sharing OBa2Gd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two Cu+2.33+ atoms.},

  doi          = {10.17188/1729386},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1729386

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