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Title: Materials Data on KYF4 by Materials Project

Abstract

KYF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.57–3.07 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.01 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercornermore » with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.64–3.08 Å. In the sixth 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 2.62–2.93 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.32 Å. In the second Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.29 Å. In the third Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the fourth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. In the fifth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the sixth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of edge and corner-sharing FK3Y tetrahedra. In the fourteenth F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the fifteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the eighteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with eight FK2Y2 tetrahedra and an edgeedge with one FK3Y tetrahedra. In the twenty-second F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra.« less

Publication Date:
Other Number(s):
mp-28726
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; KYF4; F-K-Y
OSTI Identifier:
1202790
DOI:
https://doi.org/10.17188/1202790

Citation Formats

The Materials Project. Materials Data on KYF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202790.
The Materials Project. Materials Data on KYF4 by Materials Project. United States. doi:https://doi.org/10.17188/1202790
The Materials Project. 2020. "Materials Data on KYF4 by Materials Project". United States. doi:https://doi.org/10.17188/1202790. https://www.osti.gov/servlets/purl/1202790. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1202790,
title = {Materials Data on KYF4 by Materials Project},
author = {The Materials Project},
abstractNote = {KYF4 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.57–3.07 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the third K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.63–3.06 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.01 Å. In the fifth K1+ site, K1+ is bonded to eight F1- atoms to form distorted KF8 hexagonal bipyramids that share a cornercorner with one YF7 pentagonal bipyramid, edges with two KF8 hexagonal bipyramids, and edges with six YF7 pentagonal bipyramids. There are a spread of K–F bond distances ranging from 2.64–3.08 Å. In the sixth 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 2.62–2.93 Å. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.32 Å. In the second Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.29 Å. In the third Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the fourth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. In the fifth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share a cornercorner with one KF8 hexagonal bipyramid, corners with three equivalent YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.18–2.31 Å. In the sixth Y3+ site, Y3+ is bonded to seven F1- atoms to form YF7 pentagonal bipyramids that share corners with five YF7 pentagonal bipyramids, edges with three KF8 hexagonal bipyramids, and an edgeedge with one YF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.23–2.30 Å. There are twenty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two K1+ and two Y3+ atoms. In the tenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Y3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of edge and corner-sharing FK3Y tetrahedra. In the fourteenth F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the fifteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the sixteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the seventeenth F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the eighteenth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the nineteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twentieth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with seven FK3Y tetrahedra and edges with two FK2Y2 tetrahedra. In the twenty-first F1- site, F1- is bonded to three K1+ and one Y3+ atom to form distorted FK3Y tetrahedra that share corners with eight FK2Y2 tetrahedra and an edgeedge with one FK3Y tetrahedra. In the twenty-second F1- site, F1- is bonded to two K1+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FK2Y2 tetrahedra. In the twenty-third F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Y3+ atoms. In the twenty-fourth F1- site, F1- is bonded to three K1+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing FK3Y tetrahedra.},
doi = {10.17188/1202790},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}