Materials Data on BaLa(SbSe3)2 by Materials Project

doi:10.17188/1719318

Title: Materials Data on BaLa(SbSe3)2 by Materials Project

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Abstract

BaLaSb2Se6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.85 Å. La2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.36 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with four equivalent SbSe6 octahedra, an edgeedge with one SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–91°. There are a spread of Sb–Se bond distances ranging from 2.65–3.30 Å. In the second Sb4+ site, Sb4+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with four equivalent SbSe5 square pyramids, edges with two equivalent SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.67–3.33 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent La2+, and one Sb4+more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1201929

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; BaLa(SbSe3)2; Ba-La-Sb-Se

OSTI Identifier:: 1719318

DOI:: https://doi.org/10.17188/1719318

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                    The Materials Project. Materials Data on BaLa(SbSe3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719318.

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                    The Materials Project. Materials Data on BaLa(SbSe3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719318

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                    The Materials Project. 2020.  
"Materials Data on BaLa(SbSe3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719318.  https://www.osti.gov/servlets/purl/1719318. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1719318,

  title        = {Materials Data on BaLa(SbSe3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaLaSb2Se6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.85 Å. La2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.36 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with four equivalent SbSe6 octahedra, an edgeedge with one SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–91°. There are a spread of Sb–Se bond distances ranging from 2.65–3.30 Å. In the second Sb4+ site, Sb4+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with four equivalent SbSe5 square pyramids, edges with two equivalent SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.67–3.33 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent La2+, and one Sb4+ atom to form distorted edge-sharing SeBa2La2Sb square pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La2+, and two equivalent Sb4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, three equivalent La2+, and one Se2- atom. The Se–Se bond length is 2.50 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, one La2+, and three Sb4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent La2+, and one Sb4+ atom. In the sixth Se2- site, Se2- is bonded to one Ba2+ and four Sb4+ atoms to form distorted edge-sharing SeBaSb4 square pyramids.},

  doi          = {10.17188/1719318},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1719318

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