Materials Data on BI3 by Materials Project

doi:10.17188/1199310

Title: Materials Data on BI3 by Materials Project

Dataset
Other Related Research

Abstract

BI3 is beta Sn-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two boron triiodide molecules. B3+ is bonded in a trigonal planar geometry to three equivalent I1- atoms. All B–I bond lengths are 2.13 Å. I1- is bonded in a single-bond geometry to one B3+ atom.

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-23189

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; BI3; B-I

OSTI Identifier:: 1199310

DOI:: https://doi.org/10.17188/1199310

Citation Formats


                    The Materials Project. Materials Data on BI3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199310.

Copy to clipboard


                    The Materials Project. Materials Data on BI3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199310

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on BI3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199310.  https://www.osti.gov/servlets/purl/1199310. Pub date:Thu Jul 16 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1199310,

  title        = {Materials Data on BI3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BI3 is beta Sn-like structured and crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two boron triiodide molecules. B3+ is bonded in a trigonal planar geometry to three equivalent I1- atoms. All B–I bond lengths are 2.13 Å. I1- is bonded in a single-bond geometry to one B3+ atom.},

  doi          = {10.17188/1199310},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1199310

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Bi3(TeCl5)2 by Materials Project

Dataset The Materials Project

Bi3(TeCl5)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Bi3(TeCl5)2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.27 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.03 Å. In the third Bi+2.67+ site, Bi+2.67+ is bonded in a 5-coordinate geometrymore »« less
Materials Data on Bi3(TeCl5)2 by Materials Project

Dataset The Materials Project

Bi3TeCl10Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one Bi3TeCl10 sheet oriented in the (0, 0, 1) direction. In the Bi3TeCl10 sheet, there are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six Cl1- atoms to form distorted BiCl6 pentagonal pyramids that share corners with two equivalent BiCl5 square pyramids and an edgeedge with one BiCl6 pentagonal pyramid. There are a spread of Bi–Cl bond distances ranging from 2.60–3.02 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to five Cl1- atoms to formmore »« less
Materials Data on Bi3(PO5)2 by Materials Project

Dataset The Materials Project

Bi3(PO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.54 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO5 square pyramid, corners with four PO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.24–2.52 Å. In the thirdmore »« less
Materials Data on Bi3(PO5)2 by Materials Project

Dataset The Materials Project

Bi3(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Bi+3.33+ sites. In the first Bi+3.33+ site, Bi+3.33+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.35 Å. In the second Bi+3.33+ site, Bi+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.67 Å. In the third Bi+3.33+ site, Bi+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. Theremore »« less
Materials Data on Bi3(AsO4)4 (SG:14) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Similar Records