Materials Data on Tl2HPtC5N5O by Materials Project

doi:10.17188/1272777

Title: Materials Data on Tl2HPtC5N5O by Materials Project

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Abstract

PtTl2C5N5HO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PtTl2C5N5HO sheet oriented in the (1, 0, 0) direction. Pt2+ is bonded in a distorted single-bond geometry to one O2- atom. The Pt–O bond length is 2.09 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 2.90–3.40 Å. The Tl–O bond length is 2.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 3.05–3.16 Å. The Tl–O bond length is 2.78 Å. There are five inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-601902

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; Tl2HPtC5N5O; C-H-N-O-Pt-Tl

OSTI Identifier:: 1272777

DOI:: https://doi.org/10.17188/1272777

Citation Formats


                    The Materials Project. Materials Data on Tl2HPtC5N5O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272777.

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                    The Materials Project. Materials Data on Tl2HPtC5N5O by Materials Project.  United States.  doi:https://doi.org/10.17188/1272777

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                    The Materials Project. 2020.  
"Materials Data on Tl2HPtC5N5O by Materials Project".  United States.  doi:https://doi.org/10.17188/1272777.  https://www.osti.gov/servlets/purl/1272777. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1272777,

  title        = {Materials Data on Tl2HPtC5N5O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PtTl2C5N5HO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PtTl2C5N5HO sheet oriented in the (1, 0, 0) direction. Pt2+ is bonded in a distorted single-bond geometry to one O2- atom. The Pt–O bond length is 2.09 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 2.90–3.40 Å. The Tl–O bond length is 2.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 3.05–3.16 Å. The Tl–O bond length is 2.78 Å. There are five inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two Tl1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+2.40+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to one Pt2+, two Tl1+, and one H1+ atom.},

  doi          = {10.17188/1272777},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1272777

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