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Title: Materials Data on Tc2N3(Cl4O)2 by Materials Project

Abstract

Tc2N3(OCl4)2 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Tc+6.50+ sites. In the first Tc+6.50+ site, Tc+6.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are one shorter (2.27 Å) and three longer (2.28 Å) Tc–Cl bond lengths. In the second Tc+6.50+ site, Tc+6.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are one shorter (2.27 Å) and three longer (2.28 Å) Tc–Cl bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The N–O bond length is 3.01 Å. There are a spread of N–Cl bond distances ranging from 3.19–3.51 Å. In the second N+0.33- site, N+0.33- is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.37–3.75 Å. In the third N+0.33- site, N+0.33- is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.37–3.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to onemore » O2- atom. The O–O bond length is 1.23 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one N+0.33-, one O2-, and two Cl1- atoms. There are one shorter (3.43 Å) and one longer (3.54 Å) O–Cl bond lengths. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+, three N+0.33-, and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and three N+0.33- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+, one N+0.33-, and one O2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and one N+0.33- atom.« less

Publication Date:
Other Number(s):
mp-1217835
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; Tc2N3(Cl4O)2; Cl-N-O-Tc
OSTI Identifier:
1651722
DOI:
https://doi.org/10.17188/1651722

Citation Formats

The Materials Project. Materials Data on Tc2N3(Cl4O)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1651722.
The Materials Project. Materials Data on Tc2N3(Cl4O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1651722
The Materials Project. 2019. "Materials Data on Tc2N3(Cl4O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1651722. https://www.osti.gov/servlets/purl/1651722. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1651722,
title = {Materials Data on Tc2N3(Cl4O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Tc2N3(OCl4)2 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Tc+6.50+ sites. In the first Tc+6.50+ site, Tc+6.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are one shorter (2.27 Å) and three longer (2.28 Å) Tc–Cl bond lengths. In the second Tc+6.50+ site, Tc+6.50+ is bonded in a square co-planar geometry to four Cl1- atoms. There are one shorter (2.27 Å) and three longer (2.28 Å) Tc–Cl bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The N–O bond length is 3.01 Å. There are a spread of N–Cl bond distances ranging from 3.19–3.51 Å. In the second N+0.33- site, N+0.33- is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.37–3.75 Å. In the third N+0.33- site, N+0.33- is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.37–3.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one O2- atom. The O–O bond length is 1.23 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one N+0.33-, one O2-, and two Cl1- atoms. There are one shorter (3.43 Å) and one longer (3.54 Å) O–Cl bond lengths. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+, three N+0.33-, and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and three N+0.33- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and four N+0.33- atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+, one N+0.33-, and one O2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tc+6.50+ and one N+0.33- atom.},
doi = {10.17188/1651722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}