Materials Data on Pt3S3NO14 by Materials Project

doi:10.17188/1663620

Title: Materials Data on Pt3S3NO14 by Materials Project

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Abstract

(Pt3S3O14)2N2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and three Pt3S3O14 clusters. In each Pt3S3O14 cluster, there are two inequivalent Pt+4.33+ sites. In the first Pt+4.33+ site, Pt+4.33+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.18 Å. In the second Pt+4.33+ site, Pt+4.33+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are ten inequivalentmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1180048

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; Pt3S3NO14; N-O-Pt-S

OSTI Identifier:: 1663620

DOI:: https://doi.org/10.17188/1663620

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                    The Materials Project. Materials Data on Pt3S3NO14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1663620.

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                    The Materials Project. Materials Data on Pt3S3NO14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1663620

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                    The Materials Project. 2020.  
"Materials Data on Pt3S3NO14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1663620.  https://www.osti.gov/servlets/purl/1663620. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1663620,

  title        = {Materials Data on Pt3S3NO14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Pt3S3O14)2N2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and three Pt3S3O14 clusters. In each Pt3S3O14 cluster, there are two inequivalent Pt+4.33+ sites. In the first Pt+4.33+ site, Pt+4.33+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.18 Å. In the second Pt+4.33+ site, Pt+4.33+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with four PtO5 square pyramids and corners with three SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.17 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.42–1.54 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.43–1.54 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pt+4.33+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Pt+4.33+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt+4.33+ and one S+3.33+ atom.},

  doi          = {10.17188/1663620},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1663620

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