Materials Data on NbTe4I by Materials Project

doi:10.17188/1262253

Title: Materials Data on NbTe4I by Materials Project

Dataset
Other Related Research

Abstract

NbTe4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the second Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.96 Å. There are eight inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ and one Te+0.50- atom. The Te–Te bond length is 2.81 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Nb3+, one Te+0.50-, and one I1- atom. The Te–Te bond length is 2.85 Å. The Te–I bond length is 3.66 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to two Nb3+, one Te+0.50-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.33–4.01 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+ and one I1- atom. The Te–I bond length is 3.27 Å.more »« less

Publication Date:: 2020-04-30

Other Number(s):: mp-505088

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; I-Nb-Te; NbTe4I; crystal structure

OSTI Identifier:: 1262253

DOI:: https://doi.org/10.17188/1262253

Citation Formats


                    Materials Data on NbTe4I by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262253.

Copy to clipboard


                    Materials Data on NbTe4I by Materials Project.  United States.  doi:https://doi.org/10.17188/1262253

Copy to clipboard


                    2020.  
"Materials Data on NbTe4I by Materials Project".  United States.  doi:https://doi.org/10.17188/1262253.  https://www.osti.gov/servlets/purl/1262253. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1262253,

  title        = {Materials Data on NbTe4I by Materials Project},

  
  abstractNote = {NbTe4I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.83–2.97 Å. In the second Nb3+ site, Nb3+ is bonded in a 8-coordinate geometry to eight Te+0.50- atoms. There are a spread of Nb–Te bond distances ranging from 2.81–2.96 Å. There are eight inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ and one Te+0.50- atom. The Te–Te bond length is 2.81 Å. In the second Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Nb3+, one Te+0.50-, and one I1- atom. The Te–Te bond length is 2.85 Å. The Te–I bond length is 3.66 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 6-coordinate geometry to two Nb3+, one Te+0.50-, and three I1- atoms. There are a spread of Te–I bond distances ranging from 3.33–4.01 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+ and one I1- atom. The Te–I bond length is 3.27 Å. In the fifth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the sixth Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to two Nb3+ atoms. In the seventh Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+, one Te+0.50-, and one I1- atom. The Te–I bond length is 3.22 Å. In the eighth Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to two Nb3+ and one I1- atom. The Te–I bond length is 3.27 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three Te+0.50- atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to four Te+0.50- atoms.},

  doi          = {10.17188/1262253},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1262253

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Be by Materials Project

Dataset

Be is beta Np structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Be is bonded in a 11-coordinate geometry to eleven equivalent Be atoms. There are a spread of Be–Be bond distances ranging from 2.14–2.28 Å.
Materials Data on As by Materials Project

Dataset

As is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. As is bonded to six equivalent As atoms to form a mixture of edge and corner-sharing AsAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–As bond lengths are 2.74 Å.
Materials Data on As by Materials Project

Dataset

As is alpha As structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three As sheets oriented in the (0, 0, 1) direction. As is bonded in a 3-coordinate geometry to three equivalent As atoms. All As–As bond lengths are 2.56 Å.
Materials Data on Be by Materials Project

Dataset

Be is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Be atoms. All Be–Be bond lengths are 2.17 Å.
Materials Data on NO by Materials Project

Dataset

NO is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.17 Å. O is bonded in a single-bond geometry to one N atom.

Similar Records