Materials Data on Ca6Cr2HN6 by Materials Project

doi:10.17188/1707018

Title: Materials Data on Ca6Cr2HN6 by Materials Project

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Abstract

Ca6Cr2N6H crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- and one H1+ atom to form a mixture of edge and corner-sharing CaHN5 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. The Ca–H bond length is 2.66 Å. Cr+2.50+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Cr–N bond lengths are 1.81 Å. N3- is bonded to five equivalent Ca2+ and one Cr+2.50+ atom to form distorted NCa5Cr octahedra that share a cornercorner with one HCa6 octahedra, corners with six equivalent NCa5Cr octahedra, edges with two equivalent HCa6 octahedra, and edges with eight equivalent NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 10–84°. H1+ is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with six equivalent NCa5Cr octahedra and edges with twelve equivalent NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 11°.

Authors:: The Materials Project

Publication Date:: 2018-07-18

Other Number(s):: mp-1104786

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; Ca6Cr2HN6; Ca-Cr-H-N

OSTI Identifier:: 1707018

DOI:: https://doi.org/10.17188/1707018

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                    The Materials Project. Materials Data on Ca6Cr2HN6 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1707018.

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                    The Materials Project. Materials Data on Ca6Cr2HN6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1707018

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                    The Materials Project. 2018.  
"Materials Data on Ca6Cr2HN6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1707018.  https://www.osti.gov/servlets/purl/1707018. Pub date:Wed Jul 18 00:00:00 EDT 2018

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@article{osti_1707018,

  title        = {Materials Data on Ca6Cr2HN6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca6Cr2N6H crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- and one H1+ atom to form a mixture of edge and corner-sharing CaHN5 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. The Ca–H bond length is 2.66 Å. Cr+2.50+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Cr–N bond lengths are 1.81 Å. N3- is bonded to five equivalent Ca2+ and one Cr+2.50+ atom to form distorted NCa5Cr octahedra that share a cornercorner with one HCa6 octahedra, corners with six equivalent NCa5Cr octahedra, edges with two equivalent HCa6 octahedra, and edges with eight equivalent NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 10–84°. H1+ is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with six equivalent NCa5Cr octahedra and edges with twelve equivalent NCa5Cr octahedra. The corner-sharing octahedral tilt angles are 11°.},

  doi          = {10.17188/1707018},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2018},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1707018

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