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Title: Materials Data on K4NaCl5 by Materials Project

Abstract

K4NaCl5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of K–Cl bond distances ranging from 3.09–3.17 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four KCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with eleven KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–Cl bond distances ranging from 3.15–3.21 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four equivalent KCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with ten KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.95 Å) and two longer (3.15 Å) Na–Cl bond lengths. There are threemore » inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form a mixture of edge and corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Cl1- site, Cl1- is bonded to four K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.« less

Authors:
Publication Date:
Other Number(s):
mp-1223924
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; K4NaCl5; Cl-K-Na
OSTI Identifier:
1654400
DOI:
https://doi.org/10.17188/1654400

Citation Formats

The Materials Project. Materials Data on K4NaCl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1654400.
The Materials Project. Materials Data on K4NaCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1654400
The Materials Project. 2020. "Materials Data on K4NaCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1654400. https://www.osti.gov/servlets/purl/1654400. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1654400,
title = {Materials Data on K4NaCl5 by Materials Project},
author = {The Materials Project},
abstractNote = {K4NaCl5 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with six KCl6 octahedra, edges with four equivalent NaCl6 octahedra, and edges with eight KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of K–Cl bond distances ranging from 3.09–3.17 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four KCl6 octahedra, an edgeedge with one NaCl6 octahedra, and edges with eleven KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of K–Cl bond distances ranging from 3.15–3.21 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four equivalent KCl6 octahedra, edges with two equivalent NaCl6 octahedra, and edges with ten KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.95 Å) and two longer (3.15 Å) Na–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form a mixture of edge and corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Cl1- site, Cl1- is bonded to four K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.},
doi = {10.17188/1654400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}