Materials Data on Bi2(NCl3)3 by Materials Project

doi:10.17188/1734300

Title: Materials Data on Bi2(NCl3)3 by Materials Project

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Abstract

Bi2(NCl3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Bi–Cl bond distances ranging from 2.48–2.72 Å. In the second Bi5+ site, Bi5+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Bi–Cl bond distances ranging from 2.49–2.78 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.32–3.59 Å. In the second N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.08 Å. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.35 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ and two N+0.33- atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1203640

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; Bi2(NCl3)3; Bi-Cl-N

OSTI Identifier:: 1734300

DOI:: https://doi.org/10.17188/1734300

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                    The Materials Project. Materials Data on Bi2(NCl3)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1734300.

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                    The Materials Project. Materials Data on Bi2(NCl3)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734300

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                    The Materials Project. 2019.  
"Materials Data on Bi2(NCl3)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734300.  https://www.osti.gov/servlets/purl/1734300. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1734300,

  title        = {Materials Data on Bi2(NCl3)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Bi2(NCl3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Bi–Cl bond distances ranging from 2.48–2.72 Å. In the second Bi5+ site, Bi5+ is bonded to six Cl1- atoms to form corner-sharing BiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of Bi–Cl bond distances ranging from 2.49–2.78 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.32–3.59 Å. In the second N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.08 Å. In the third N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.35 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ and two N+0.33- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Bi5+ and two N+0.33- atoms. In the third Cl1- site, Cl1- is bonded in a linear geometry to two Bi5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Bi5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ and one N+0.33- atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ atom.},

  doi          = {10.17188/1734300},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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