Materials Data on BiI3 by Materials Project

doi:10.17188/1662739

Title: Materials Data on BiI3 by Materials Project

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Abstract

BiI3 is Chromium trichloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiI3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.08–3.16 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1106279

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; BiI3; Bi-I

OSTI Identifier:: 1662739

DOI:: https://doi.org/10.17188/1662739

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                    The Materials Project. Materials Data on BiI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1662739.

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                    The Materials Project. Materials Data on BiI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1662739

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                    The Materials Project. 2020.  
"Materials Data on BiI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1662739.  https://www.osti.gov/servlets/purl/1662739. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1662739,

  title        = {Materials Data on BiI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BiI3 is Chromium trichloride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiI3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.08–3.16 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.},

  doi          = {10.17188/1662739},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1662739

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Materials Data on BiI3 by Materials Project

Dataset The Materials Project

BiI3 is Bismuth triodide structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three BiI3 sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to six equivalent I1- atoms to form edge-sharing BiI6 octahedra. There are three shorter (3.10 Å) and three longer (3.13 Å) Bi–I bond lengths. I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.
Materials Data on BiI3 by Materials Project

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BiI3 is Chromium trichloride-like structured and crystallizes in the trigonal P-31m space group. The structure is two-dimensional and consists of one BiI3 sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded to six equivalent I1- atoms to form edge-sharing BiI6 octahedra. All Bi–I bond lengths are 3.12 Å. I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.
Materials Data on BiI3 by Materials Project

Dataset The Materials Project

BiI3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Bi3+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Bi–I bond lengths are 3.52 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All I–I bond lengths are 3.52 Å. In the second I1- site, I1- is bonded to four equivalent Bi3+ and four equivalent I1- atoms to form a mixture of distorted edge, corner, and face-sharing IBi4I4 tetrahedra.
Materials Data on BiI3 by Materials Project

Dataset The Materials Project

BiI3 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two BiI3 ribbons oriented in the (1, 0, 0) direction. Bi3+ is bonded to six I1- atoms to form distorted face-sharing BiI6 pentagonal pyramids. There are a spread of Bi–I bond distances ranging from 3.05–3.28 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.
Materials Data on BiI3 by Materials Project

Dataset The Materials Project

BiI3 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two BiI3 ribbons oriented in the (0, 1, 0) direction. Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.08–3.15 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Bi3+ atoms.

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