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Title: Materials Data on KSn2F5 by Materials Project

Abstract

KSn2F5 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of two K3Sn6F14 sheets oriented in the (0, 0, 1) direction; two K3Sn6F16 sheets oriented in the (0, 0, 1) direction; and two KSn2F5 sheets oriented in the (0, 0, 1) direction. In each K3Sn6F14 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.81 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.95 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.09 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.21 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–Fmore » bond distances ranging from 2.07–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra and edges with two FKSn3 trigonal pyramids. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In each K3Sn6F16 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.87 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.19 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.19 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.04–2.46 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.04–2.46 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In each KSn2F5 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.86 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.25 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.03–2.38 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.07–2.46 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra and a cornercorner with one FKSn3 trigonal pyramid. In the third F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with four FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with two FKSn3 trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-686295
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; KSn2F5; F-K-Sn
OSTI Identifier:
1284314
DOI:
10.17188/1284314

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KSn2F5 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1284314.
Persson, Kristin, & Project, Materials. Materials Data on KSn2F5 by Materials Project. United States. doi:10.17188/1284314.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on KSn2F5 by Materials Project". United States. doi:10.17188/1284314. https://www.osti.gov/servlets/purl/1284314. Pub date:Tue May 09 00:00:00 EDT 2017
@article{osti_1284314,
title = {Materials Data on KSn2F5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KSn2F5 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of two K3Sn6F14 sheets oriented in the (0, 0, 1) direction; two K3Sn6F16 sheets oriented in the (0, 0, 1) direction; and two KSn2F5 sheets oriented in the (0, 0, 1) direction. In each K3Sn6F14 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.63–2.81 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.95 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.64–3.09 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.21 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.07–2.46 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the fifth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra and edges with two FKSn3 trigonal pyramids. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In each K3Sn6F16 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.66–2.87 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.68–3.19 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.69–3.19 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.04–2.46 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.04–2.46 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three equivalent FK3Sn tetrahedra. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and three equivalent Sn2+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with nine FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three equivalent FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In each KSn2F5 sheet, there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.07 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.73–2.86 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.25 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.03–2.38 Å. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.07–2.46 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FK3Sn tetrahedra and a cornercorner with one FKSn3 trigonal pyramid. In the third F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form FKSn3 trigonal pyramids that share corners with four FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three equivalent Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three equivalent FKSn3 trigonal pyramids and edges with three equivalent FK3Sn tetrahedra. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Sn2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with six equivalent FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with two FKSn3 trigonal pyramids.},
doi = {10.17188/1284314},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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