Materials Data on Sb2(I3N)3 by Materials Project

doi:10.17188/1666892

Title: Materials Data on Sb2(I3N)3 by Materials Project

Dataset

Abstract

Sb2(NI3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Sb–I bond distances ranging from 2.82–3.15 Å. In the second Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Sb–I bond distances ranging from 2.81–3.21 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.39–4.00 Å. In the second N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.50–3.95 Å. In the third N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.26–3.94 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometrymore »« less

Authors:: The Materials Project

Publication Date:: 2020-08-03

Other Number(s):: mp-1200492

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; Sb2(I3N)3; I-N-Sb

OSTI Identifier:: 1666892

DOI:: https://doi.org/10.17188/1666892

Citation Formats


                    The Materials Project. Materials Data on Sb2(I3N)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1666892.

Copy to clipboard


                    The Materials Project. Materials Data on Sb2(I3N)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666892

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Sb2(I3N)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666892.  https://www.osti.gov/servlets/purl/1666892. Pub date:Mon Aug 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1666892,

  title        = {Materials Data on Sb2(I3N)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sb2(NI3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Sb–I bond distances ranging from 2.82–3.15 Å. In the second Sb5+ site, Sb5+ is bonded to six I1- atoms to form corner-sharing SbI6 octahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Sb–I bond distances ranging from 2.81–3.21 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.39–4.00 Å. In the second N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.50–3.95 Å. In the third N+0.33- site, N+0.33- is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of N–I bond distances ranging from 3.26–3.94 Å. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the fifth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and three N+0.33- atoms. In the sixth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms. In the seventh I1- site, I1- is bonded in a 4-coordinate geometry to two Sb5+ and two N+0.33- atoms. In the eighth I1- site, I1- is bonded in a 1-coordinate geometry to one Sb5+ and two N+0.33- atoms. In the ninth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Sb5+ and three N+0.33- atoms.},

  doi          = {10.17188/1666892},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {8}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1666892

Save / Share:

Export Metadata

Save to My Library