Materials Data on Ba2(SnSb2)3 by Materials Project

doi:10.17188/1203158

Title: Materials Data on Ba2(SnSb2)3 by Materials Project

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Abstract

Ba2Sn3Sb6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.59–4.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.90 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Sn–Sb bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded to four Sb2- atoms to form corner-sharing SnSb4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.90 Å) Sn–Sb bond lengths. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Sn–Sb bond lengths. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms. Bothmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-29087

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; Ba2(SnSb2)3; Ba-Sb-Sn

OSTI Identifier:: 1203158

DOI:: https://doi.org/10.17188/1203158

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                    The Materials Project. Materials Data on Ba2(SnSb2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203158.

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                    The Materials Project. Materials Data on Ba2(SnSb2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203158

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                    The Materials Project. 2020.  
"Materials Data on Ba2(SnSb2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203158.  https://www.osti.gov/servlets/purl/1203158. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1203158,

  title        = {Materials Data on Ba2(SnSb2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba2Sn3Sb6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.59–4.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.90 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Sn–Sb bond lengths. In the second Sn+2.67+ site, Sn+2.67+ is bonded to four Sb2- atoms to form corner-sharing SnSb4 tetrahedra. There are two shorter (2.86 Å) and two longer (2.90 Å) Sn–Sb bond lengths. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three Sb2- atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Sn–Sb bond lengths. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.98 Å. In the second Sb2- site, Sb2- is bonded to two Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the third Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one Sn+2.67+, and two equivalent Sb2- atoms. Both Sb–Sb bond lengths are 2.96 Å. In the fifth Sb2- site, Sb2- is bonded to two equivalent Ba2+ and three Sn+2.67+ atoms to form a mixture of distorted corner and edge-sharing SbBa2Sn3 trigonal bipyramids. In the sixth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb2- atoms.},

  doi          = {10.17188/1203158},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1203158

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