Materials Data on Tc2N3(Cl4O)2 by Materials Project

doi:10.17188/1651722

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

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1217835

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; 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.

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                    The Materials Project. Materials Data on Tc2N3(Cl4O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1651722

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                    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

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@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}

}

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DOI: https://doi.org/10.17188/1651722

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