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Title: Materials Data on ScNb6Cl13O3 by Materials Project

Abstract

ScNb6Cl13O3 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Sc3+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted ScCl2O3 trigonal bipyramids that share corners with four equivalent NbCl3O2 square pyramids and edges with two equivalent NbCl4O square pyramids. There are one shorter (2.00 Å) and two longer (2.06 Å) Sc–O bond lengths. Both Sc–Cl bond lengths are 2.50 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.63 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to two O2- and three Cl1- atoms to form distorted NbCl3O2 square pyramids that share corners with five NbCl3O2 square pyramids and corners with two equivalent ScCl2O3 trigonal bipyramids. There are one shorter (2.00 Å) and one longer (2.06 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.49–2.68 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share corners with four NbCl5 square pyramids and an edgeedge with onemore » ScCl2O3 trigonal bipyramid. The Nb–O bond length is 2.01 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two equivalent Nb+2.67+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Sc3+ and one Nb+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb+2.67+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-667315
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; ScNb6Cl13O3; Cl-Nb-O-Sc
OSTI Identifier:
1281497
DOI:
10.17188/1281497

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on ScNb6Cl13O3 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281497.
Persson, Kristin, & Project, Materials. Materials Data on ScNb6Cl13O3 by Materials Project. United States. doi:10.17188/1281497.
Persson, Kristin, and Project, Materials. 2014. "Materials Data on ScNb6Cl13O3 by Materials Project". United States. doi:10.17188/1281497. https://www.osti.gov/servlets/purl/1281497. Pub date:Sat Jun 28 00:00:00 EDT 2014
@article{osti_1281497,
title = {Materials Data on ScNb6Cl13O3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {ScNb6Cl13O3 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Sc3+ is bonded to three O2- and two equivalent Cl1- atoms to form distorted ScCl2O3 trigonal bipyramids that share corners with four equivalent NbCl3O2 square pyramids and edges with two equivalent NbCl4O square pyramids. There are one shorter (2.00 Å) and two longer (2.06 Å) Sc–O bond lengths. Both Sc–Cl bond lengths are 2.50 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.45–2.63 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to two O2- and three Cl1- atoms to form distorted NbCl3O2 square pyramids that share corners with five NbCl3O2 square pyramids and corners with two equivalent ScCl2O3 trigonal bipyramids. There are one shorter (2.00 Å) and one longer (2.06 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.49–2.68 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one O2- and four Cl1- atoms to form distorted NbCl4O square pyramids that share corners with four NbCl5 square pyramids and an edgeedge with one ScCl2O3 trigonal bipyramid. The Nb–O bond length is 2.01 Å. There are a spread of Nb–Cl bond distances ranging from 2.47–2.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Sc3+ and two equivalent Nb+2.67+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Nb+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Sc3+ and one Nb+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.67+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Nb+2.67+ atoms.},
doi = {10.17188/1281497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {6}
}

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