Materials Data on H10PtC(N4O)2 by Materials Project

doi:10.17188/1277397

Title: Materials Data on H10PtC(N4O)2 by Materials Project

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Abstract

PtCH10(N4O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PtCH10(N4O)2 clusters. Pt6+ is bonded to four N2- and two O2- atoms to form PtN4O2 octahedra that share a cornercorner with one CH3N tetrahedra. There are three shorter (2.08 Å) and one longer (2.10 Å) Pt–N bond lengths. There are one shorter (2.05 Å) and one longer (2.06 Å) Pt–O bond lengths. C4+ is bonded to one N2- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one PtN4O2 octahedra. The corner-sharing octahedral tilt angles are 62°. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one Pt6+ and one N2- atom. The N–N bond length is 1.22 Å. In the second N2- site, N2- is bonded in a linear geometry to two N2- atoms. The N–N bond length is 1.16 Å. In the third N2- site, N2- is bonded in a linear geometry to two N2- atoms. There is one shorter (1.16 Å) and one longermore »« less

Authors:: The Materials Project

Publication Date:: Mon Jul 20 00:00:00 EDT 2020

Other Number(s):: mp-604702

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; H10PtC(N4O)2; C-H-N-O-Pt

OSTI Identifier:: 1277397

DOI:: https://doi.org/10.17188/1277397

Citation Formats


                    The Materials Project. Materials Data on H10PtC(N4O)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277397.

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                    The Materials Project. Materials Data on H10PtC(N4O)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277397

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                    The Materials Project. 2020.  
"Materials Data on H10PtC(N4O)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277397.  https://www.osti.gov/servlets/purl/1277397. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1277397,

  title        = {Materials Data on H10PtC(N4O)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {PtCH10(N4O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two PtCH10(N4O)2 clusters. Pt6+ is bonded to four N2- and two O2- atoms to form PtN4O2 octahedra that share a cornercorner with one CH3N tetrahedra. There are three shorter (2.08 Å) and one longer (2.10 Å) Pt–N bond lengths. There are one shorter (2.05 Å) and one longer (2.06 Å) Pt–O bond lengths. C4+ is bonded to one N2- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one PtN4O2 octahedra. The corner-sharing octahedral tilt angles are 62°. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are eight inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 120 degrees geometry to one Pt6+ and one N2- atom. The N–N bond length is 1.22 Å. In the second N2- site, N2- is bonded in a linear geometry to two N2- atoms. The N–N bond length is 1.16 Å. In the third N2- site, N2- is bonded in a linear geometry to two N2- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the fourth N2- site, N2- is bonded in a trigonal non-coplanar geometry to one Pt6+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the fifth N2- site, N2- is bonded in a 4-coordinate geometry to one Pt6+, one C4+, and two H1+ atoms. Both N–H bond lengths are 1.05 Å. In the sixth N2- site, N2- is bonded in a bent 120 degrees geometry to one Pt6+ and one N2- atom. In the seventh N2- site, N2- is bonded in a single-bond geometry to one N2- atom. In the eighth N2- site, N2- is bonded in a single-bond geometry to one N2- atom. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pt6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pt6+ and one H1+ atom.},

  doi          = {10.17188/1277397},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon Jul 20 00:00:00 EDT 2020},

  month        = {Mon Jul 20 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277397

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