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Title: Materials Data on NbAl2(SeCl4)2 by Materials Project

Abstract

NbAl2(SeCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbAl2(SeCl4)2 clusters. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Cl1- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.65–2.68 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.25 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.11–2.24 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to onemore » Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1198176
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; NbAl2(SeCl4)2; Al-Cl-Nb-Se
OSTI Identifier:
1705817
DOI:
https://doi.org/10.17188/1705817

Citation Formats

The Materials Project. Materials Data on NbAl2(SeCl4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1705817.
The Materials Project. Materials Data on NbAl2(SeCl4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1705817
The Materials Project. 2020. "Materials Data on NbAl2(SeCl4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1705817. https://www.osti.gov/servlets/purl/1705817. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705817,
title = {Materials Data on NbAl2(SeCl4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NbAl2(SeCl4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two NbAl2(SeCl4)2 clusters. Nb5+ is bonded in a 8-coordinate geometry to four Se+1.50- and four Cl1- atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.65–2.68 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.25 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.11–2.24 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb5+ and one Al3+ atom.},
doi = {10.17188/1705817},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}