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Title: Materials Data on KZrSnF7 by Materials Project

Abstract

KSnZrF7 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.16 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.29 Å. Sn2+ is bonded in a distorted pentagonal planar geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.35 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Sn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zr4+, and one Sn2+ atom. In the sixthmore » F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-556631
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; KZrSnF7; F-K-Sn-Zr
OSTI Identifier:
1269453
DOI:
10.17188/1269453

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KZrSnF7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269453.
Persson, Kristin, & Project, Materials. Materials Data on KZrSnF7 by Materials Project. United States. doi:10.17188/1269453.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KZrSnF7 by Materials Project". United States. doi:10.17188/1269453. https://www.osti.gov/servlets/purl/1269453. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1269453,
title = {Materials Data on KZrSnF7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KSnZrF7 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.84–3.16 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.29 Å. Sn2+ is bonded in a distorted pentagonal planar geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.35 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Sn2+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zr4+, and one Sn2+ atom. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms.},
doi = {10.17188/1269453},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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