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

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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-685855
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Nb3(Bi5Cl9)2; Bi-Cl-Nb
OSTI Identifier:
1284228
DOI:
10.17188/1284228

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Nb3(Bi5Cl9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284228.
Persson, Kristin, & Project, Materials. Materials Data on Nb3(Bi5Cl9)2 by Materials Project. United States. doi:10.17188/1284228.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Nb3(Bi5Cl9)2 by Materials Project". United States. doi:10.17188/1284228. https://www.osti.gov/servlets/purl/1284228. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284228,
title = {Materials Data on Nb3(Bi5Cl9)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {4}
}

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