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Title: Materials Data on K3Ta4F15 by Materials Project

Abstract

K3Ta4F15 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.54 Å) and two longer (2.69 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.51 Å) and two longer (2.61 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.75 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.74–2.95 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.95 Å. In the sixth 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 2.64–2.80 Å. There are eight inequivalent Ta3+ sites. In the first Ta3+more » site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ta–F bond distances ranging from 1.99–2.10 Å. In the second Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Ta–F bond distances ranging from 2.06–2.16 Å. In the third Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Ta–F bond distances ranging from 2.02–2.11 Å. In the fourth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Ta–F bond distances ranging from 2.01–2.09 Å. In the fifth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Ta–F bond distances ranging from 2.07–2.12 Å. In the sixth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Ta–F bond distances ranging from 2.03–2.11 Å. In the seventh Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Ta–F bond distances ranging from 2.07–2.14 Å. In the eighth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–F bond distances ranging from 2.05–2.11 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one Ta3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the third F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ta3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the ninth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Ta3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ta3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ta3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Ta3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ta3+ atom. In the twentieth F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the twenty-first F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta3+ atom. In the twenty-third F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-ninth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the thirtieth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1205207
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; K3Ta4F15; F-K-Ta
OSTI Identifier:
1706024
DOI:
https://doi.org/10.17188/1706024

Citation Formats

The Materials Project. Materials Data on K3Ta4F15 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1706024.
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The Materials Project. Materials Data on K3Ta4F15 by Materials Project. United States. doi:https://doi.org/10.17188/1706024
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The Materials Project. 2019. "Materials Data on K3Ta4F15 by Materials Project". United States. doi:https://doi.org/10.17188/1706024. https://www.osti.gov/servlets/purl/1706024. Pub date:Sat Jan 12 00:00:00 EST 2019
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@article{osti_1706024,
title = {Materials Data on K3Ta4F15 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Ta4F15 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.54 Å) and two longer (2.69 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.51 Å) and two longer (2.61 Å) K–F bond lengths. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.75 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.74–2.95 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.69–2.95 Å. In the sixth 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 2.64–2.80 Å. There are eight inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ta–F bond distances ranging from 1.99–2.10 Å. In the second Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Ta–F bond distances ranging from 2.06–2.16 Å. In the third Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. There are a spread of Ta–F bond distances ranging from 2.02–2.11 Å. In the fourth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. There are a spread of Ta–F bond distances ranging from 2.01–2.09 Å. In the fifth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 4–43°. There are a spread of Ta–F bond distances ranging from 2.07–2.12 Å. In the sixth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–28°. There are a spread of Ta–F bond distances ranging from 2.03–2.11 Å. In the seventh Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Ta–F bond distances ranging from 2.07–2.14 Å. In the eighth Ta3+ site, Ta3+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ta–F bond distances ranging from 2.05–2.11 Å. There are thirty inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one K1+ and one Ta3+ atom. In the second F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the third F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ta3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the seventh F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the eighth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the ninth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the tenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Ta3+ atom. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ta3+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ta3+ atom. In the fourteenth F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Ta3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Ta3+ atom. In the seventeenth F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the eighteenth F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the nineteenth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Ta3+ atom. In the twentieth F1- site, F1- is bonded in a linear geometry to two Ta3+ atoms. In the twenty-first F1- site, F1- is bonded to three K1+ and one Ta3+ atom to form a mixture of distorted edge and corner-sharing FK3Ta tetrahedra. In the twenty-second F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Ta3+ atom. In the twenty-third F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the twenty-ninth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms. In the thirtieth F1- site, F1- is bonded in a linear geometry to two equivalent Ta3+ atoms.},
doi = {10.17188/1706024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}
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DOI: https://doi.org/10.17188/1706024
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