Materials Data on Nb3(Bi5Cl9)2 by Materials Project

doi:10.17188/1284228

Title: Materials Data on Nb3(Bi5Cl9)2 by Materials Project

Dataset
Other Related Research

Abstract

Nb3Bi7Cl18(Bi)3 crystallizes in the trigonal P3 space group. The structure is one-dimensional and consists of six bismuth molecules and one Nb3Bi7Cl18 ribbon oriented in the (0, 0, 1) direction. In the Nb3Bi7Cl18 ribbon, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.37–2.51 Å. In the second Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.50 Å. There are six inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 2.87 Å. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.88 Å) and three longer (3.35 Å) Bi–Cl bond lengths. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.40 Å) and one longer (3.42 Å) Bi–Cl bond lengths. In the fourth Bi+1.20+ site, Bi+1.20+ is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-685855

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; Nb3(Bi5Cl9)2; Bi-Cl-Nb

OSTI Identifier:: 1284228

DOI:: https://doi.org/10.17188/1284228

Citation Formats


                    The Materials Project. Materials Data on Nb3(Bi5Cl9)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284228.

Copy to clipboard


                    The Materials Project. Materials Data on Nb3(Bi5Cl9)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284228

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Nb3(Bi5Cl9)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284228.  https://www.osti.gov/servlets/purl/1284228. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1284228,

  title        = {Materials Data on Nb3(Bi5Cl9)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nb3Bi7Cl18(Bi)3 crystallizes in the trigonal P3 space group. The structure is one-dimensional and consists of six bismuth molecules and one Nb3Bi7Cl18 ribbon oriented in the (0, 0, 1) direction. In the Nb3Bi7Cl18 ribbon, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.37–2.51 Å. In the second Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.50 Å. There are six inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 2.87 Å. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.88 Å) and three longer (3.35 Å) Bi–Cl bond lengths. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.40 Å) and one longer (3.42 Å) Bi–Cl bond lengths. In the fourth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the fifth Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the sixth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. Both Bi–Cl bond lengths are 3.43 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and one Bi+1.20+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom.},

  doi          = {10.17188/1284228},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1284228

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Nb3(Fe10B3)2 by Materials Project

Dataset The Materials Project

Nb3(Fe10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Nb–Fe bond lengths are 2.50 Å. In the second Nb site, Nb is bonded in a distorted cuboctahedral geometry to twelve equivalent Fe atoms. All Nb–Fe bond lengths are 2.63 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Nb and two equivalent B atoms. Both Fe–B bondmore »« less
Materials Data on Nb3(BiS3)2 by Materials Project

Dataset The Materials Project

Nb3(BiS3)2 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nb2+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.48 Å) and four longer (2.49 Å) Nb–S bond lengths. Bi3+ is bonded in a linear geometry to two equivalent S2- atoms. Both Bi–S bond lengths are 2.83 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb2+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry tomore » three equivalent Nb2+ atoms.« less
Materials Data on Nb3(CuTe3)2 by Materials Project

Dataset The Materials Project

Nb3(CuTe3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Te2- atoms to form distorted edge-sharing NbTe6 pentagonal pyramids. There are a spread of Nb–Te bond distances ranging from 2.81–3.05 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded in a 5-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.75–3.50 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Nb–Te bondmore »« less
Materials Data on Nb3(Cl3O4)2 by Materials Project

Dataset The Materials Project

(Nb3O7Cl)2O2(Cl2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five chlorine molecules, two water molecules, and one Nb3O7Cl cluster. In the Nb3O7Cl cluster, there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.10 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.40 Å. The Nb–Cl bond length is 2.33more »« less
Materials Data on Nb3(CuSe3)2 by Materials Project

Dataset The Materials Project

Nb3(CuSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six CuSe4 trigonal pyramids, edges with six NbSe6 pentagonal pyramids, and a faceface with one CuSe4 trigonal pyramid. There are a spread of Nb–Se bond distances ranging from 2.59–2.69 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with seven CuSe4 trigonal pyramids and edges with sixmore »« less

Similar Records