Materials Data on Ba(SbSe2)2 by Materials Project

doi:10.17188/1208357

Title: Materials Data on Ba(SbSe2)2 by Materials Project

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Abstract

Ba(SbSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.75 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.12 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.60–3.35 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.61–3.33 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry tomore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-4727

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; Ba(SbSe2)2; Ba-Sb-Se

OSTI Identifier:: 1208357

DOI:: https://doi.org/10.17188/1208357

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                    The Materials Project. Materials Data on Ba(SbSe2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1208357.

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                    The Materials Project. Materials Data on Ba(SbSe2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1208357

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                    The Materials Project. 2020.  
"Materials Data on Ba(SbSe2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1208357.  https://www.osti.gov/servlets/purl/1208357. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1208357,

  title        = {Materials Data on Ba(SbSe2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba(SbSe2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.75 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.12 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.60–3.35 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of distorted edge and corner-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.61–3.33 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.40 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sb3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to three Sb3+ atoms. In the third Se2- site, Se2- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sb3+ atoms. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Sb square pyramids. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SeBa4Sb trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Ba2+ and three Sb3+ atoms.},

  doi          = {10.17188/1208357},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1208357

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