Materials Data on Ca16HN8 by Materials Project

doi:10.17188/1282606

Title: Materials Data on Ca16HN8 by Materials Project

Dataset

Abstract

Ca16N8H crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.44 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the third Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.48 Å. In the fifth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted T-shapedmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-675153

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; Ca16HN8; Ca-H-N

OSTI Identifier:: 1282606

DOI:: https://doi.org/10.17188/1282606

Citation Formats


                    The Materials Project. Materials Data on Ca16HN8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282606.

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                    The Materials Project. Materials Data on Ca16HN8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282606

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                    The Materials Project. 2020.  
"Materials Data on Ca16HN8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282606.  https://www.osti.gov/servlets/purl/1282606. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1282606,

  title        = {Materials Data on Ca16HN8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca16N8H crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.44 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the third Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.48 Å. In the fifth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the seventh Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the eighth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the ninth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Ca–N bond lengths. In the tenth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the eleventh Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.44 Å. In the twelfth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Ca–N bond lengths. There are six inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the second N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the third N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fourth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fifth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the sixth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. H is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.},

  doi          = {10.17188/1282606},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1282606

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