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Title: Materials Data on KSn2F5 by Materials Project

Abstract

KSn2F5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KSn2F5 sheet oriented in the (0, 1, 0) direction. there are six 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 2.67–2.88 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 2.71–3.01 Å. In the third 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 2.65–3.07 Å. In the fourth 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 2.68–2.88 Å. In the fifth 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 2.71–3.11 Å. In the sixth 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 2.69–3.12more » Å. There are twelve 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 2.04–2.39 Å. In the second 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 2.04–2.32 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.72 Å. In the fourth 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 2.06–2.32 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.46 Å. In the sixth 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 2.05–2.58 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.61 Å. In the eighth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.53 Å. In the ninth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.62 Å. In the tenth 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 2.05–2.57 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.74 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.52 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and three Sn2+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the third F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with two FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three FK3Sn tetrahedra. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the tenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the eleventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with seven FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twelfth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and three Sn2+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the nineteenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twentieth 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 two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-first F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the twenty-fifth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with two FK3Sn tetrahedra. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-ninth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirtieth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-686016
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:
1284265
DOI:
10.17188/1284265

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KSn2F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284265.
Persson, Kristin, & Project, Materials. Materials Data on KSn2F5 by Materials Project. United States. doi:10.17188/1284265.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KSn2F5 by Materials Project". United States. doi:10.17188/1284265. https://www.osti.gov/servlets/purl/1284265. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284265,
title = {Materials Data on KSn2F5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KSn2F5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one KSn2F5 sheet oriented in the (0, 1, 0) direction. there are six 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 2.67–2.88 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 2.71–3.01 Å. In the third 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 2.65–3.07 Å. In the fourth 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 2.68–2.88 Å. In the fifth 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 2.71–3.11 Å. In the sixth 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 2.69–3.12 Å. There are twelve 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 2.04–2.39 Å. In the second 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 2.04–2.32 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.72 Å. In the fourth 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 2.06–2.32 Å. In the fifth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.46 Å. In the sixth 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 2.05–2.58 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.61 Å. In the eighth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.53 Å. In the ninth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.04–2.62 Å. In the tenth 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 2.05–2.57 Å. In the eleventh Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.06–2.74 Å. In the twelfth Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.52 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and three Sn2+ atoms. In the second F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the third F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with two FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with three FK3Sn tetrahedra. In the seventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the tenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the eleventh F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with seven FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with three FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twelfth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the fifteenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and three Sn2+ atoms. In the seventeenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the nineteenth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twentieth 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 two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-first F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the twenty-second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Sn2+ atoms. In the twenty-fifth F1- site, F1- is bonded to one K1+ and three Sn2+ atoms to form distorted FKSn3 trigonal pyramids that share corners with three FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, and edges with two FK3Sn tetrahedra. In the twenty-sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Sn2+ atoms. In the twenty-eighth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form distorted FK3Sn tetrahedra that share corners with eight FK3Sn tetrahedra, a cornercorner with one FKSn3 trigonal pyramid, edges with two FK3Sn tetrahedra, and an edgeedge with one FKSn3 trigonal pyramid. In the twenty-ninth F1- site, F1- is bonded to three K1+ and one Sn2+ atom to form a mixture of distorted edge and corner-sharing FK3Sn tetrahedra. In the thirtieth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Sn2+ atoms.},
doi = {10.17188/1284265},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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