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Title: Materials Data on K2Nb3Cl7O5 by Materials Project

Abstract

K2Nb3O5Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.68 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.43–2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.87 Å) and two longer (2.17 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinatemore » geometry to two equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 8-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-559790
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; K2Nb3Cl7O5; Cl-K-Nb-O
OSTI Identifier:
1271046
DOI:
https://doi.org/10.17188/1271046

Citation Formats

The Materials Project. Materials Data on K2Nb3Cl7O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271046.
The Materials Project. Materials Data on K2Nb3Cl7O5 by Materials Project. United States. doi:https://doi.org/10.17188/1271046
The Materials Project. 2020. "Materials Data on K2Nb3Cl7O5 by Materials Project". United States. doi:https://doi.org/10.17188/1271046. https://www.osti.gov/servlets/purl/1271046. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1271046,
title = {Materials Data on K2Nb3Cl7O5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Nb3O5Cl7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.68 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.43–2.73 Å. In the second Nb5+ site, Nb5+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.87 Å) and two longer (2.17 Å) Nb–O bond lengths. Both Nb–Cl bond lengths are 2.42 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 8-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1271046},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}