Materials Data on Cs2LiCr(CN)6 by Materials Project

doi:10.17188/1264831

Title: Materials Data on Cs2LiCr(CN)6 by Materials Project

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Abstract

Cs2LiCr(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.60–3.65 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–N bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+more »« less

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-540847

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; C-Cr-Cs-Li-N; Cs2LiCr(CN)6; crystal structure

OSTI Identifier:: 1264831

DOI:: https://doi.org/10.17188/1264831

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                    Materials Data on Cs2LiCr(CN)6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1264831.

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                    Materials Data on Cs2LiCr(CN)6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1264831

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                    2020.  
"Materials Data on Cs2LiCr(CN)6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1264831.  https://www.osti.gov/servlets/purl/1264831. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1264831,

  title        = {Materials Data on Cs2LiCr(CN)6 by Materials Project},

  
  abstractNote = {Cs2LiCr(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two chromium molecules and one Cs2Li(CN)6 framework. In the Cs2Li(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 3.60–3.65 Å. Li1+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.23 Å) and four longer (2.25 Å) Li–N bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to two equivalent Cs1+, one Li1+, and one C2+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Li1+ and one C2+ atom.},

  doi          = {10.17188/1264831},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1264831

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