Materials Data on K2OsN3Cl3O5 by Materials Project

doi:10.17188/1269528

Title: Materials Data on K2OsN3Cl3O5 by Materials Project

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Abstract

K2OsN3O5Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.44 Å. There are one shorter (3.28 Å) and one longer (3.29 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.83 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.29–3.44 Å. Os4+ is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three Cl1- atoms. The Os–N bond length is 1.76 Å. There are one shorter (2.35 Å) and two longer (2.43 Å) Os–Cl bond lengths. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Os4+ and one O2-more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-556774

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; K2OsN3Cl3O5; Cl-K-N-O-Os

OSTI Identifier:: 1269528

DOI:: https://doi.org/10.17188/1269528

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                    The Materials Project. Materials Data on K2OsN3Cl3O5 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269528.

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                    The Materials Project. Materials Data on K2OsN3Cl3O5 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269528

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                    The Materials Project. 2020.  
"Materials Data on K2OsN3Cl3O5 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269528.  https://www.osti.gov/servlets/purl/1269528. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1269528,

  title        = {Materials Data on K2OsN3Cl3O5 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2OsN3O5Cl3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to seven O2- and two Cl1- atoms. There are a spread of K–O bond distances ranging from 2.84–3.44 Å. There are one shorter (3.28 Å) and one longer (3.29 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.83 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.29–3.44 Å. Os4+ is bonded in a rectangular see-saw-like geometry to one N+2.33+ and three Cl1- atoms. The Os–N bond length is 1.76 Å. There are one shorter (2.35 Å) and two longer (2.43 Å) Os–Cl bond lengths. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a linear geometry to one Os4+ and one O2- atom. The N–O bond length is 1.18 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and one Os4+ atom. In the second Cl1- site, Cl1- is bonded to three K1+ and one Os4+ atom to form distorted edge-sharing ClK3Os tetrahedra. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os4+ atom.},

  doi          = {10.17188/1269528},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1269528

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