Materials Data on Tc2N3(Cl4O)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1651722· OSTI ID:1651722

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1651722
• Report Number(s): mp-1217835
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-N-O-Tc
Tc2N3(Cl4O)2
crystal structure