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Title: Materials Data on K4Tc3(Cl6O)2 by Materials Project

Abstract

K4Tc3(OCl6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.70 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to one O2- and nine Cl1- atoms. The K–O bond length is 2.67 Å. There are a spread of K–Cl bond distances ranging from 3.38–3.73 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- and nine Cl1- atoms. The K–O bond length is 2.67 Å. There are a spread of K–Cl bond distances ranging from 3.34–3.79 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.70 Å. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.65 Å. In the sixth K1+ site, K1+ is bonded in a distorted single-bond geometry to one O2- and nine Cl1- atoms. The K–O bond length is 2.66more » Å. There are a spread of K–Cl bond distances ranging from 3.38–3.73 Å. In the seventh K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.52 Å) and one longer (2.57 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) K–O bond lengths. There are six inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.30–2.38 Å. In the second Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.28–2.37 Å. In the third Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.29–2.37 Å. In the fourth Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.38 Å) Tc–Cl bond lengths. In the fifth Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.29–2.37 Å. In the sixth Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.29–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ atoms. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tc4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Tc4+ atom. In the twentieth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Tc4+ atom. In the twenty-first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the twenty-second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Tc4+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Tc4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1224751
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; K4Tc3(Cl6O)2; Cl-K-O-Tc
OSTI Identifier:
1688171
DOI:
https://doi.org/10.17188/1688171

Citation Formats

The Materials Project. Materials Data on K4Tc3(Cl6O)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1688171.
The Materials Project. Materials Data on K4Tc3(Cl6O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1688171
The Materials Project. 2019. "Materials Data on K4Tc3(Cl6O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1688171. https://www.osti.gov/servlets/purl/1688171. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1688171,
title = {Materials Data on K4Tc3(Cl6O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Tc3(OCl6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.70 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to one O2- and nine Cl1- atoms. The K–O bond length is 2.67 Å. There are a spread of K–Cl bond distances ranging from 3.38–3.73 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- and nine Cl1- atoms. The K–O bond length is 2.67 Å. There are a spread of K–Cl bond distances ranging from 3.34–3.79 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.35–3.70 Å. In the fifth K1+ site, K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.65 Å. In the sixth K1+ site, K1+ is bonded in a distorted single-bond geometry to one O2- and nine Cl1- atoms. The K–O bond length is 2.66 Å. There are a spread of K–Cl bond distances ranging from 3.38–3.73 Å. In the seventh K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.52 Å) and one longer (2.57 Å) K–O bond lengths. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.54 Å) and one longer (2.55 Å) K–O bond lengths. There are six inequivalent Tc4+ sites. In the first Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.30–2.38 Å. In the second Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.28–2.37 Å. In the third Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.29–2.37 Å. In the fourth Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.38 Å) Tc–Cl bond lengths. In the fifth Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.29–2.37 Å. In the sixth Tc4+ site, Tc4+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Tc–Cl bond distances ranging from 2.29–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+ atoms. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tc4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Tc4+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Tc4+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Tc4+ atom. In the twentieth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Tc4+ atom. In the twenty-first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the twenty-second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Tc4+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Tc4+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Tc4+ atom.},
doi = {10.17188/1688171},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}