Materials Data on Nd4(SBr2)3 by Materials Project

doi:10.17188/1268621

Title: Materials Data on Nd4(SBr2)3 by Materials Project

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Abstract

Nd4(SBr2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Br1- atoms. There are a spread of Nd–S bond distances ranging from 2.83–2.88 Å. There are a spread of Nd–Br bond distances ranging from 3.03–3.54 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.98–3.22 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-555088

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; Nd4(SBr2)3; Br-Nd-S

OSTI Identifier:: 1268621

DOI:: https://doi.org/10.17188/1268621

Citation Formats


                    The Materials Project. Materials Data on Nd4(SBr2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268621.

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                    The Materials Project. Materials Data on Nd4(SBr2)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268621

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                    The Materials Project. 2020.  
"Materials Data on Nd4(SBr2)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268621.  https://www.osti.gov/servlets/purl/1268621. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1268621,

  title        = {Materials Data on Nd4(SBr2)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd4(SBr2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Br1- atoms. There are a spread of Nd–S bond distances ranging from 2.83–2.88 Å. There are a spread of Nd–Br bond distances ranging from 3.03–3.54 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.98–3.22 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.},

  doi          = {10.17188/1268621},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1268621

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