Materials Data on Nd4S4Cl2O by Materials Project

doi:10.17188/1652094

Title: Materials Data on Nd4S4Cl2O by Materials Project

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Abstract

Nd4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.15 Å. The Nd–O bond length is 2.33 Å. Both Nd–Cl bond lengths are 2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.33 Å. The Nd–O bond length is 2.35 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.79–3.03 Å. The Nd–O bond length is 2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the thirdmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1220227

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; Nd4S4Cl2O; Cl-Nd-O-S

OSTI Identifier:: 1652094

DOI:: https://doi.org/10.17188/1652094

Citation Formats


                    The Materials Project. Materials Data on Nd4S4Cl2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1652094.

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                    The Materials Project. Materials Data on Nd4S4Cl2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1652094

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                    The Materials Project. 2020.  
"Materials Data on Nd4S4Cl2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1652094.  https://www.osti.gov/servlets/purl/1652094. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1652094,

  title        = {Materials Data on Nd4S4Cl2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd4S4OCl2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.79–3.15 Å. The Nd–O bond length is 2.33 Å. Both Nd–Cl bond lengths are 2.91 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to five S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of Nd–S bond distances ranging from 2.82–3.33 Å. The Nd–O bond length is 2.35 Å. There are one shorter (2.90 Å) and one longer (2.93 Å) Nd–Cl bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to four S2- and one O2- atom. There are a spread of Nd–S bond distances ranging from 2.79–3.03 Å. The Nd–O bond length is 2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.},

  doi          = {10.17188/1652094},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1652094

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