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Title: Materials Data on KNb3VCl11 by Materials Project

Abstract

KNb3VCl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with two equivalent KCl12 cuboctahedra, corners with two equivalent VCl6 octahedra, corners with ten NbCl6 octahedra, edges with two equivalent KCl12 cuboctahedra, faces with two equivalent NbCl6 octahedra, and faces with two equivalent VCl6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of K–Cl bond distances ranging from 3.44–3.79 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with four equivalent KCl12 cuboctahedra, an edgeedge with one VCl6 octahedra, and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.67 Å. In the second Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent KCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.64 Å. V4+ is bonded to six Cl1- atoms to formmore » VCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent KCl12 cuboctahedra, and a faceface with one NbCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.45–2.49 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Nb2+, and one V4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb2+, and one V4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one V4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+, one Nb2+, and one V4+ atom.« less

Publication Date:
Other Number(s):
mp-1211867
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; KNb3VCl11; Cl-K-Nb-V
OSTI Identifier:
1662726
DOI:
https://doi.org/10.17188/1662726

Citation Formats

The Materials Project. Materials Data on KNb3VCl11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1662726.
The Materials Project. Materials Data on KNb3VCl11 by Materials Project. United States. doi:https://doi.org/10.17188/1662726
The Materials Project. 2020. "Materials Data on KNb3VCl11 by Materials Project". United States. doi:https://doi.org/10.17188/1662726. https://www.osti.gov/servlets/purl/1662726. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1662726,
title = {Materials Data on KNb3VCl11 by Materials Project},
author = {The Materials Project},
abstractNote = {KNb3VCl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form distorted KCl12 cuboctahedra that share corners with two equivalent KCl12 cuboctahedra, corners with two equivalent VCl6 octahedra, corners with ten NbCl6 octahedra, edges with two equivalent KCl12 cuboctahedra, faces with two equivalent NbCl6 octahedra, and faces with two equivalent VCl6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of K–Cl bond distances ranging from 3.44–3.79 Å. There are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with four equivalent KCl12 cuboctahedra, an edgeedge with one VCl6 octahedra, and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.67 Å. In the second Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent KCl12 cuboctahedra, and a faceface with one VCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.45–2.64 Å. V4+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with two equivalent KCl12 cuboctahedra, edges with two equivalent NbCl6 octahedra, faces with two equivalent KCl12 cuboctahedra, and a faceface with one NbCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.45–2.49 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Nb2+, and one V4+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nb2+, and one V4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and two equivalent Nb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one V4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent K1+, one Nb2+, and one V4+ atom.},
doi = {10.17188/1662726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}