Materials Data on In5S5Br by Materials Project

doi:10.17188/1262893

Title: Materials Data on In5S5Br by Materials Project

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Abstract

In5S5Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. In the second In+2.20+ site, In+2.20+ is bonded to four S2- and two equivalent Br1- atoms to form edge-sharing InS4Br2 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.64 Å. Both In–Br bond lengths are 2.93 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.59 Å) In–S bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.60 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to four S2- and one Br1- atom. There are two shorter (3.18 Å) and two longer (3.32 Å) In–S bond lengths. The In–Br bond length is 3.34 Å. There are five inequivalent S2- sites. In the first S2-more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-510347

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; In5S5Br; Br-In-S

OSTI Identifier:: 1262893

DOI:: https://doi.org/10.17188/1262893

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                    The Materials Project. Materials Data on In5S5Br by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262893.

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                    The Materials Project. Materials Data on In5S5Br by Materials Project.  United States.  doi:https://doi.org/10.17188/1262893

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                    The Materials Project. 2020.  
"Materials Data on In5S5Br by Materials Project".  United States.  doi:https://doi.org/10.17188/1262893.  https://www.osti.gov/servlets/purl/1262893. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1262893,

  title        = {Materials Data on In5S5Br by Materials Project},

  author       = {The Materials Project},

  abstractNote = {In5S5Br crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are a spread of In–S bond distances ranging from 2.64–2.71 Å. In the second In+2.20+ site, In+2.20+ is bonded to four S2- and two equivalent Br1- atoms to form edge-sharing InS4Br2 octahedra. There are a spread of In–S bond distances ranging from 2.58–2.64 Å. Both In–Br bond lengths are 2.93 Å. In the third In+2.20+ site, In+2.20+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are one shorter (2.57 Å) and two longer (2.59 Å) In–S bond lengths. In the fourth In+2.20+ site, In+2.20+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.58 Å) and one longer (2.60 Å) In–S bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a 5-coordinate geometry to four S2- and one Br1- atom. There are two shorter (3.18 Å) and two longer (3.32 Å) In–S bond lengths. The In–Br bond length is 3.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.20+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to three In+2.20+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.20+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In+2.20+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five In+2.20+ atoms. Br1- is bonded in a 3-coordinate geometry to three In+2.20+ atoms.},

  doi          = {10.17188/1262893},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1262893

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