Materials Data on Y2NCl3 by Materials Project

doi:10.17188/1202680

Title: Materials Data on Y2NCl3 by Materials Project

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Abstract

Y2NCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2NCl3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. Both Y–N bond lengths are 2.30 Å. There are a spread of Y–Cl bond distances ranging from 2.78–2.90 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Y–N bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) Y–Cl bond lengths. N3- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing NY4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Y3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-28580

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; Y2NCl3; Cl-N-Y

OSTI Identifier:: 1202680

DOI:: https://doi.org/10.17188/1202680

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                    The Materials Project. Materials Data on Y2NCl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1202680.

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                    The Materials Project. Materials Data on Y2NCl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1202680

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                    The Materials Project. 2020.  
"Materials Data on Y2NCl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1202680.  https://www.osti.gov/servlets/purl/1202680. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1202680,

  title        = {Materials Data on Y2NCl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y2NCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2NCl3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to two equivalent N3- and five Cl1- atoms. Both Y–N bond lengths are 2.30 Å. There are a spread of Y–Cl bond distances ranging from 2.78–2.90 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Cl1- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Y–N bond lengths. There are two shorter (2.75 Å) and two longer (2.76 Å) Y–Cl bond lengths. N3- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing NY4 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Y3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Y3+ atoms.},

  doi          = {10.17188/1202680},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1202680

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