Materials Data on ScH6Br3N2 by Materials Project

doi:10.17188/1291459

Title: Materials Data on ScH6Br3N2 by Materials Project

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Abstract

ScN2H6Br3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Br3 clusters. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to three N3- and three Br1- atoms to form edge-sharing ScBr3N3 octahedra. There are two shorter (2.28 Å) and one longer (2.29 Å) Sc–N bond lengths. There are a spread of Sc–Br bond distances ranging from 2.56–2.73 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Br1- atoms to form edge-sharing ScBr5N octahedra. The Sc–N bond length is 2.26 Å. There are a spread of Sc–Br bond distances ranging from 2.61–2.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ 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 tomore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-759651

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; ScH6Br3N2; Br-H-N-Sc

OSTI Identifier:: 1291459

DOI:: https://doi.org/10.17188/1291459

Citation Formats


                    The Materials Project. Materials Data on ScH6Br3N2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291459.

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                    The Materials Project. Materials Data on ScH6Br3N2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1291459

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                    The Materials Project. 2020.  
"Materials Data on ScH6Br3N2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1291459.  https://www.osti.gov/servlets/purl/1291459. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1291459,

  title        = {Materials Data on ScH6Br3N2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ScN2H6Br3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ScN2H6Br3 clusters. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to three N3- and three Br1- atoms to form edge-sharing ScBr3N3 octahedra. There are two shorter (2.28 Å) and one longer (2.29 Å) Sc–N bond lengths. There are a spread of Sc–Br bond distances ranging from 2.56–2.73 Å. In the second Sc3+ site, Sc3+ is bonded to one N3- and five Br1- atoms to form edge-sharing ScBr5N octahedra. The Sc–N bond length is 2.26 Å. There are a spread of Sc–Br bond distances ranging from 2.61–2.79 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ 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 Sc3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve 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. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fourth Br1- site, Br1- is bonded in an L-shaped geometry to two Sc3+ atoms. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Sc3+ atom.},

  doi          = {10.17188/1291459},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1291459

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