Materials Data on K3CrC5N6O by Materials Project

doi:10.17188/1285820

Title: Materials Data on K3CrC5N6O by Materials Project

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Abstract

CrK6CrC10(N6O)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of two chromium molecules and one K6CrC10(N6O)2 framework. In the K6CrC10(N6O)2 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. All K–N bond lengths are 3.10 Å. Both K–O bond lengths are 2.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.27 Å. In the third K1+ site, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.15 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.24 Å. There are one shorter (3.01 Å) and one longer (3.02 Å) K–O bond lengths. Cr3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.83 Å. There are five inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+more »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-705039

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; K3CrC5N6O; C-Cr-K-N-O

OSTI Identifier:: 1285820

DOI:: https://doi.org/10.17188/1285820

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                    The Materials Project. Materials Data on K3CrC5N6O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285820.

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                    The Materials Project. Materials Data on K3CrC5N6O by Materials Project.  United States.  doi:https://doi.org/10.17188/1285820

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                    The Materials Project. 2020.  
"Materials Data on K3CrC5N6O by Materials Project".  United States.  doi:https://doi.org/10.17188/1285820.  https://www.osti.gov/servlets/purl/1285820. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1285820,

  title        = {Materials Data on K3CrC5N6O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CrK6CrC10(N6O)2 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional and consists of two chromium molecules and one K6CrC10(N6O)2 framework. In the K6CrC10(N6O)2 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. All K–N bond lengths are 3.10 Å. Both K–O bond lengths are 2.90 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.27 Å. In the third K1+ site, K1+ is bonded in a distorted octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.15 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.85–3.24 Å. There are one shorter (3.01 Å) and one longer (3.02 Å) K–O bond lengths. Cr3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cr–N bond lengths are 1.83 Å. There are five inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.80+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Cr3+ and one O2- atom. The N–O bond length is 1.23 Å. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.80+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.80+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.80+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+2.80+ atom. O2- is bonded to three K1+ and one N3- atom to form distorted corner-sharing OK3N tetrahedra.},

  doi          = {10.17188/1285820},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285820

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