Materials Data on BaLi(BS2)3 by Materials Project

doi:10.17188/1270067

Title: Materials Data on BaLi(BS2)3 by Materials Project

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Abstract

LiBa(BS2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.65 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-557892

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; BaLi(BS2)3; B-Ba-Li-S

OSTI Identifier:: 1270067

DOI:: https://doi.org/10.17188/1270067

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                    The Materials Project. Materials Data on BaLi(BS2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270067.

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                    The Materials Project. Materials Data on BaLi(BS2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270067

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                    The Materials Project. 2020.  
"Materials Data on BaLi(BS2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270067.  https://www.osti.gov/servlets/purl/1270067. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1270067,

  title        = {Materials Data on BaLi(BS2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiBa(BS2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.65 Å. Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.22–3.58 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.79 Å) and two longer (1.83 Å) B–S bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Ba2+, and one B3+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ba2+, and one B3+ atom.},

  doi          = {10.17188/1270067},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1270067

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