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Title: Materials Data on K2Tc9O27F11 by Materials Project

Abstract

K2Tc9O27F11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to nine O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.93–3.39 Å. There are one shorter (2.80 Å) and one longer (2.93 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.93–3.38 Å. The K–F bond length is 2.92 Å. There are nine inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.13–2.32 Å. In the second Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.13–2.30 Å. In the third Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and threemore » F1- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Tc–O bond length. There are a spread of Tc–F bond distances ranging from 2.14–2.28 Å. In the fourth Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.14–2.27 Å. In the fifth Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.13–2.32 Å. In the sixth Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.14–2.30 Å. In the seventh Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) Tc–O bond length. The Tc–F bond length is 1.87 Å. In the eighth Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.70 Å) and two longer (1.71 Å) Tc–O bond length. The Tc–F bond length is 1.86 Å. In the ninth Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All Tc–O bond lengths are 1.71 Å. The Tc–F bond length is 1.87 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tc7+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tc7+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom.« less

Publication Date:
Other Number(s):
mp-1201694
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; K2Tc9O27F11; F-K-O-Tc
OSTI Identifier:
1665732
DOI:
https://doi.org/10.17188/1665732

Citation Formats

The Materials Project. Materials Data on K2Tc9O27F11 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1665732.
The Materials Project. Materials Data on K2Tc9O27F11 by Materials Project. United States. doi:https://doi.org/10.17188/1665732
The Materials Project. 2019. "Materials Data on K2Tc9O27F11 by Materials Project". United States. doi:https://doi.org/10.17188/1665732. https://www.osti.gov/servlets/purl/1665732. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1665732,
title = {Materials Data on K2Tc9O27F11 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Tc9O27F11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 11-coordinate geometry to nine O2- and two F1- atoms. There are a spread of K–O bond distances ranging from 2.93–3.39 Å. There are one shorter (2.80 Å) and one longer (2.93 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.93–3.38 Å. The K–F bond length is 2.92 Å. There are nine inequivalent Tc7+ sites. In the first Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.13–2.32 Å. In the second Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.13–2.30 Å. In the third Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) Tc–O bond length. There are a spread of Tc–F bond distances ranging from 2.14–2.28 Å. In the fourth Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.14–2.27 Å. In the fifth Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.13–2.32 Å. In the sixth Tc7+ site, Tc7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Tc–O bond lengths are 1.71 Å. There are a spread of Tc–F bond distances ranging from 2.14–2.30 Å. In the seventh Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.70 Å) and one longer (1.71 Å) Tc–O bond length. The Tc–F bond length is 1.87 Å. In the eighth Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.70 Å) and two longer (1.71 Å) Tc–O bond length. The Tc–F bond length is 1.86 Å. In the ninth Tc7+ site, Tc7+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. All Tc–O bond lengths are 1.71 Å. The Tc–F bond length is 1.87 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc7+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Tc7+ atom. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tc7+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to two Tc7+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Tc7+ atoms. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Tc7+ atom.},
doi = {10.17188/1665732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}