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Title: Materials Data on KTbF5 by Materials Project

Abstract

KTbF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 2.59–2.74 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 2.58–3.21 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.11 Å. There are three inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.24–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.28–2.44 Å. In the third Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.42 Å. There are fifteen inequivalent F1- sites. In themore » first F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Tb4+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Tb4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Tb4+, and one F1- atom. The F–F bond length is 2.07 Å. In the seventh F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Tb4+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tb4+, and one F1- atom. In the tenth F1- site, F1- is bonded to two equivalent K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb4+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Tb4+ atoms. In the thirteenth F1- site, F1- is bonded to two K1+ and two equivalent Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Tb4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+, one Tb4+, and one F1- atom. The F–F bond length is 2.02 Å.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-623088
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; KTbF5; F-K-Tb
OSTI Identifier:
1278181
DOI:
10.17188/1278181

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KTbF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278181.
Persson, Kristin, & Project, Materials. Materials Data on KTbF5 by Materials Project. United States. doi:10.17188/1278181.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KTbF5 by Materials Project". United States. doi:10.17188/1278181. https://www.osti.gov/servlets/purl/1278181. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1278181,
title = {Materials Data on KTbF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KTbF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 2.59–2.74 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 2.58–3.21 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.11 Å. There are three inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.24–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.28–2.44 Å. In the third Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.42 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Tb4+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Tb4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Tb4+, and one F1- atom. The F–F bond length is 2.07 Å. In the seventh F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Tb4+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tb4+, and one F1- atom. In the tenth F1- site, F1- is bonded to two equivalent K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb4+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Tb4+ atoms. In the thirteenth F1- site, F1- is bonded to two K1+ and two equivalent Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Tb4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+, one Tb4+, and one F1- atom. The F–F bond length is 2.02 Å.},
doi = {10.17188/1278181},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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