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Title: Materials Data on KTb2F7 by Materials Project

Abstract

KTb2F7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.68–2.95 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.78 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.77 Å. In the fourth 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 2.70–2.96 Å. There are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.23–2.46 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.23–2.43 Å. In the third Tb3+ site, Tb3+ ismore » bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.23–2.40 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.24–2.46 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.21–2.44 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra. In the second F1- site, F1- is bonded to two K1+ and two Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with ten FK2Tb2 tetrahedra and edges with four FKTb3 tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Tb3+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with seven FKTb3 tetrahedra and edges with four FK2Tb2 tetrahedra. In the fifth F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with seven FKTb3 tetrahedra and edges with six FK2Tb2 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tb3+ atoms. In the seventh F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with seven FKTb3 tetrahedra and edges with four FK2Tb2 tetrahedra. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tb3+ atoms. In the ninth F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tb3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Tb3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Tb3+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tb3+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tb3+ atoms. In the fifteenth F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form FKTb3 tetrahedra that share corners with six FK2Tb2 tetrahedra and edges with three FKTb3 tetrahedra. In the sixteenth F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing FK2Tb2 tetrahedra. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Tb3+ atoms. In the eighteenth F1- site, F1- is bonded to two K1+ and two Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with ten FKTb3 tetrahedra and edges with four FK2Tb2 tetrahedra. In the nineteenth F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1211521
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KTb2F7; F-K-Tb
OSTI Identifier:
1656061
DOI:
https://doi.org/10.17188/1656061

Citation Formats

The Materials Project. Materials Data on KTb2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656061.
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The Materials Project. Materials Data on KTb2F7 by Materials Project. United States. doi:https://doi.org/10.17188/1656061
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The Materials Project. 2020. "Materials Data on KTb2F7 by Materials Project". United States. doi:https://doi.org/10.17188/1656061. https://www.osti.gov/servlets/purl/1656061. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1656061,
title = {Materials Data on KTb2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {KTb2F7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first 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 2.68–2.95 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.78 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of K–F bond distances ranging from 2.70–2.77 Å. In the fourth 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 2.70–2.96 Å. There are five inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.23–2.46 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.23–2.43 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.23–2.40 Å. In the fourth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.24–2.46 Å. In the fifth Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.21–2.44 Å. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra. In the second F1- site, F1- is bonded to two K1+ and two Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with ten FK2Tb2 tetrahedra and edges with four FKTb3 tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Tb3+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with seven FKTb3 tetrahedra and edges with four FK2Tb2 tetrahedra. In the fifth F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with seven FKTb3 tetrahedra and edges with six FK2Tb2 tetrahedra. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tb3+ atoms. In the seventh F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with seven FKTb3 tetrahedra and edges with four FK2Tb2 tetrahedra. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tb3+ atoms. In the ninth F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Tb3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent Tb3+ atoms. In the twelfth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Tb3+ atoms. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tb3+ atoms. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Tb3+ atoms. In the fifteenth F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form FKTb3 tetrahedra that share corners with six FK2Tb2 tetrahedra and edges with three FKTb3 tetrahedra. In the sixteenth F1- site, F1- is bonded to two K1+ and two equivalent Tb3+ atoms to form a mixture of distorted edge and corner-sharing FK2Tb2 tetrahedra. In the seventeenth F1- site, F1- is bonded in a 4-coordinate geometry to one K1+ and three Tb3+ atoms. In the eighteenth F1- site, F1- is bonded to two K1+ and two Tb3+ atoms to form distorted FK2Tb2 tetrahedra that share corners with ten FKTb3 tetrahedra and edges with four FK2Tb2 tetrahedra. In the nineteenth F1- site, F1- is bonded to one K1+ and three Tb3+ atoms to form a mixture of distorted edge and corner-sharing FKTb3 tetrahedra.},
doi = {10.17188/1656061},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1656061
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