Materials Data on CaH24(IN4)2 by Materials Project

doi:10.17188/1732640

Title: Materials Data on CaH24(IN4)2 by Materials Project

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Abstract

Ca(NH3)8(I)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and four Ca(NH3)8 clusters. In each Ca(NH3)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.57–2.73 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to onemore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1194766

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; CaH24(IN4)2; Ca-H-I-N

OSTI Identifier:: 1732640

DOI:: https://doi.org/10.17188/1732640

Citation Formats


                    The Materials Project. Materials Data on CaH24(IN4)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732640.

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                    The Materials Project. Materials Data on CaH24(IN4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732640

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                    The Materials Project. 2019.  
"Materials Data on CaH24(IN4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732640.  https://www.osti.gov/servlets/purl/1732640. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1732640,

  title        = {Materials Data on CaH24(IN4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(NH3)8(I)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules and four Ca(NH3)8 clusters. In each Ca(NH3)8 cluster, Ca2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ca–N bond distances ranging from 2.57–2.73 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},

  doi          = {10.17188/1732640},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1732640

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