Materials Data on BaMnSb2 by Materials Project

doi:10.17188/1203579

Title: Materials Data on BaMnSb2 by Materials Project

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Abstract

BaMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. Mn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centeredmore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-29206

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; BaMnSb2; Ba-Mn-Sb

OSTI Identifier:: 1203579

DOI:: https://doi.org/10.17188/1203579

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                    The Materials Project. Materials Data on BaMnSb2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203579.

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                    The Materials Project. Materials Data on BaMnSb2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203579

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                    The Materials Project. 2020.  
"Materials Data on BaMnSb2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203579.  https://www.osti.gov/servlets/purl/1203579. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1203579,

  title        = {Materials Data on BaMnSb2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. Mn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Ba bond lengths are 3.62 Å. All Sb–Mn bond lengths are 2.75 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Mn bond lengths are 2.75 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms.},

  doi          = {10.17188/1203579},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1203579

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