Materials Data on InSnBr3 by Materials Project

doi:10.17188/1749538

Title: Materials Data on InSnBr3 by Materials Project

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Abstract

InSnBr3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.42–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.01–3.52 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.09–3.43 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.92–3.29 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.98–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.17 Å. In the fourth Sn2+ site, Sn2+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1224379

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; InSnBr3; Br-In-Sn

OSTI Identifier:: 1749538

DOI:: https://doi.org/10.17188/1749538

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                    The Materials Project. Materials Data on InSnBr3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1749538.

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                    The Materials Project. Materials Data on InSnBr3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1749538

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                    The Materials Project. 2020.  
"Materials Data on InSnBr3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1749538.  https://www.osti.gov/servlets/purl/1749538. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1749538,

  title        = {Materials Data on InSnBr3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {InSnBr3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded in a 8-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.42–3.50 Å. In the second In1+ site, In1+ is bonded in a 2-coordinate geometry to eight Br1- atoms. There are a spread of In–Br bond distances ranging from 3.01–3.52 Å. In the third In1+ site, In1+ is bonded in a 2-coordinate geometry to three Br1- atoms. There are a spread of In–Br bond distances ranging from 3.09–3.43 Å. There are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.92–3.29 Å. In the second Sn2+ site, Sn2+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.98–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Br1- atoms. There are a spread of Sn–Br bond distances ranging from 2.77–3.17 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sn–Br bond distances ranging from 3.19–3.25 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are two shorter (2.81 Å) and two longer (3.20 Å) Sn–Br bond lengths. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one In1+ and one Sn2+ atom. In the second Br1- site, Br1- is bonded to two equivalent In1+ and two Sn2+ atoms to form distorted edge-sharing BrIn2Sn2 tetrahedra. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sn2+ atoms. In the fourth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the fifth Br1- site, Br1- is bonded in a T-shaped geometry to two equivalent In1+ and one Sn2+ atom. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to one In1+ and three Sn2+ atoms. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to two In1+ and two Sn2+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to two In1+ and two Sn2+ atoms.},

  doi          = {10.17188/1749538},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1749538

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