Materials Data on BaSbSe2F by Materials Project

doi:10.17188/1270570

Title: Materials Data on BaSbSe2F by Materials Project

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Abstract

BaSbSe2F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaSbSe2F sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four F1- atoms. Both Ba–Se bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three Se2- and four F1- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.79 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.69 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.54–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to twomore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 24 00:00:00 EDT 2020

Other Number(s):: mp-558946

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; BaSbSe2F; Ba-F-Sb-Se

OSTI Identifier:: 1270570

DOI:: https://doi.org/10.17188/1270570

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                    The Materials Project. Materials Data on BaSbSe2F by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270570.

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                    The Materials Project. Materials Data on BaSbSe2F by Materials Project.  United States.  doi:https://doi.org/10.17188/1270570

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                    The Materials Project. 2020.  
"Materials Data on BaSbSe2F by Materials Project".  United States.  doi:https://doi.org/10.17188/1270570.  https://www.osti.gov/servlets/purl/1270570. Pub date:Fri Jul 24 00:00:00 EDT 2020

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@article{osti_1270570,

  title        = {Materials Data on BaSbSe2F by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaSbSe2F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaSbSe2F sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four F1- atoms. Both Ba–Se bond lengths are 3.40 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to three Se2- and four F1- atoms. There are a spread of Ba–Se bond distances ranging from 3.46–3.79 Å. There are a spread of Ba–F bond distances ranging from 2.71–2.73 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.69 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.54–2.68 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ba2+, one Sb3+, and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.54–3.63 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ and two equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing FBa4Se2 tetrahedra.},

  doi          = {10.17188/1270570},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 24 00:00:00 EDT 2020},

  month        = {Fri Jul 24 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270570

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