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Title: Materials Data on KNaSnF6 by Materials Project

Abstract

NaKSnF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.87 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Na–F bond distances ranging from 2.24–2.55 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Sn–F bond distances ranging from 2.00–2.03 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one Sn4+ atom. Inmore » the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded to two equivalent K1+, one Na1+, and one Sn4+ atom to form distorted corner-sharing FK2NaSn tetrahedra.« less

Publication Date:
Other Number(s):
mp-555076
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; KNaSnF6; F-K-Na-Sn
OSTI Identifier:
1268612
DOI:
10.17188/1268612

Citation Formats

The Materials Project. Materials Data on KNaSnF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268612.
The Materials Project. Materials Data on KNaSnF6 by Materials Project. United States. doi:10.17188/1268612.
The Materials Project. 2020. "Materials Data on KNaSnF6 by Materials Project". United States. doi:10.17188/1268612. https://www.osti.gov/servlets/purl/1268612. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1268612,
title = {Materials Data on KNaSnF6 by Materials Project},
author = {The Materials Project},
abstractNote = {NaKSnF6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.87 Å. Na1+ is bonded to six F1- atoms to form NaF6 octahedra that share corners with four equivalent SnF6 octahedra and an edgeedge with one SnF6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Na–F bond distances ranging from 2.24–2.55 Å. Sn4+ is bonded to six F1- atoms to form SnF6 octahedra that share corners with four equivalent NaF6 octahedra and an edgeedge with one NaF6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Sn–F bond distances ranging from 2.00–2.03 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the third F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent K1+, one Na1+, and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one Sn4+ atom. In the sixth F1- site, F1- is bonded to two equivalent K1+, one Na1+, and one Sn4+ atom to form distorted corner-sharing FK2NaSn tetrahedra.},
doi = {10.17188/1268612},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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