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Title: Materials Data on KSnSO4F by Materials Project

Abstract

KSnSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share corners with two equivalent SO4 tetrahedra, edges with three equivalent KO6F2 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. There are one shorter (2.74 Å) and one longer (2.78 Å) K–F bond lengths. Sn2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.47 Å. There are one shorter (2.11 Å) and one longer (2.71 Å) Sn–F bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO6F2 hexagonal bipyramids and edges with two equivalent KO6F2 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to onemore » K1+, one Sn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one S6+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms.« less

Publication Date:
Other Number(s):
mp-557399
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; KSnSO4F; F-K-O-S-Sn
OSTI Identifier:
1269823
DOI:
10.17188/1269823

Citation Formats

The Materials Project. Materials Data on KSnSO4F by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1269823.
The Materials Project. Materials Data on KSnSO4F by Materials Project. United States. doi:10.17188/1269823.
The Materials Project. 2017. "Materials Data on KSnSO4F by Materials Project". United States. doi:10.17188/1269823. https://www.osti.gov/servlets/purl/1269823. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1269823,
title = {Materials Data on KSnSO4F by Materials Project},
author = {The Materials Project},
abstractNote = {KSnSO4F crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent F1- atoms to form distorted KO6F2 hexagonal bipyramids that share corners with two equivalent SO4 tetrahedra, edges with three equivalent KO6F2 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.76–3.03 Å. There are one shorter (2.74 Å) and one longer (2.78 Å) K–F bond lengths. Sn2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Sn–O bond distances ranging from 2.27–2.47 Å. There are one shorter (2.11 Å) and one longer (2.71 Å) Sn–F bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO6F2 hexagonal bipyramids and edges with two equivalent KO6F2 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Sn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Sn2+, and one S6+ atom. F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Sn2+ atoms.},
doi = {10.17188/1269823},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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