Materials Data on K2CaH8(N3O)4 by Materials Project

doi:10.17188/1286462

Title: Materials Data on K2CaH8(N3O)4 by Materials Project

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Abstract

K2CaH8(N3O)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six N+0.33- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.87–3.03 Å. Both K–O bond lengths are 2.92 Å. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N+0.33- and four equivalent O2- atoms. All Ca–N bond lengths are 2.70 Å. All Ca–O bond lengths are 2.45 Å. There are four inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent K1+, one N+0.33-, and one H1+ atom. The N–N bond length is 1.19 Å. The N–H bond length is 1.86 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Ca2+, and one N+0.33- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-707762

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; K2CaH8(N3O)4; Ca-H-K-N-O

OSTI Identifier:: 1286462

DOI:: https://doi.org/10.17188/1286462

Citation Formats


                    The Materials Project. Materials Data on K2CaH8(N3O)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1286462.

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                    The Materials Project. Materials Data on K2CaH8(N3O)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1286462

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                    The Materials Project. 2020.  
"Materials Data on K2CaH8(N3O)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1286462.  https://www.osti.gov/servlets/purl/1286462. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1286462,

  title        = {Materials Data on K2CaH8(N3O)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K2CaH8(N3O)4 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to six N+0.33- and two equivalent O2- atoms. There are a spread of K–N bond distances ranging from 2.87–3.03 Å. Both K–O bond lengths are 2.92 Å. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N+0.33- and four equivalent O2- atoms. All Ca–N bond lengths are 2.70 Å. All Ca–O bond lengths are 2.45 Å. There are four inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. Both N–N bond lengths are 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a 4-coordinate geometry to two equivalent K1+, one N+0.33-, and one H1+ atom. The N–N bond length is 1.19 Å. The N–H bond length is 1.86 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Ca2+, and one N+0.33- atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a distorted water-like geometry to one K1+, one Ca2+, and two H1+ atoms.},

  doi          = {10.17188/1286462},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1286462

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