Materials Data on InH5(NF)2 by Materials Project

doi:10.17188/1287726

Title: Materials Data on InH5(NF)2 by Materials Project

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Abstract

InH5(NF)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InH5(NF)2 sheet oriented in the (-1, 0, 2) direction. In3+ is bonded to three N3- and three F1- atoms to form a mixture of distorted corner and edge-sharing InN3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–N bond distances ranging from 2.20–2.26 Å. There are a spread of In–F bond distances ranging from 2.14–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent In3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five 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+ ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-22

Other Number(s):: mp-733932

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; InH5(NF)2; F-H-In-N

OSTI Identifier:: 1287726

DOI:: https://doi.org/10.17188/1287726

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                    The Materials Project. Materials Data on InH5(NF)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1287726.

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                    The Materials Project. Materials Data on InH5(NF)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1287726

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                    The Materials Project. 2020.  
"Materials Data on InH5(NF)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1287726.  https://www.osti.gov/servlets/purl/1287726. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1287726,

  title        = {Materials Data on InH5(NF)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {InH5(NF)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one InH5(NF)2 sheet oriented in the (-1, 0, 2) direction. In3+ is bonded to three N3- and three F1- atoms to form a mixture of distorted corner and edge-sharing InN3F3 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of In–N bond distances ranging from 2.20–2.26 Å. There are a spread of In–F bond distances ranging from 2.14–2.26 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent In3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one In3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five 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. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent In3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one In3+ atom.},

  doi          = {10.17188/1287726},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1287726

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