Materials Data on Nd3Si2ClO8 by Materials Project

doi:10.17188/1271032

Title: Materials Data on Nd3Si2ClO8 by Materials Project

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Abstract

Nd3Si2O8Cl crystallizes in the orthorhombic Pnma 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 seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. The Nd–Cl bond length is 3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.43 Å) and two longer (2.60 Å) Nd–O bond lengths. There are one shorter (2.89 Å) and one longer (3.01 Å) Nd–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bondedmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-559764

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; Nd3Si2ClO8; Cl-Nd-O-Si

OSTI Identifier:: 1271032

DOI:: https://doi.org/10.17188/1271032

Citation Formats


                    The Materials Project. Materials Data on Nd3Si2ClO8 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271032.

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                    The Materials Project. Materials Data on Nd3Si2ClO8 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271032

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                    The Materials Project. 2020.  
"Materials Data on Nd3Si2ClO8 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271032.  https://www.osti.gov/servlets/purl/1271032. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1271032,

  title        = {Materials Data on Nd3Si2ClO8 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd3Si2O8Cl crystallizes in the orthorhombic Pnma 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 seven O2- and one Cl1- atom. There are a spread of Nd–O bond distances ranging from 2.34–2.73 Å. The Nd–Cl bond length is 3.01 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are four shorter (2.43 Å) and two longer (2.60 Å) Nd–O bond lengths. There are one shorter (2.89 Å) and one longer (3.01 Å) Nd–Cl bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. Cl1- is bonded in a distorted square co-planar geometry to four Nd3+ atoms.},

  doi          = {10.17188/1271032},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271032

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