Materials Data on NaNd(GaS2)4 by Materials Project

doi:10.17188/1190712

Title: Materials Data on NaNd(GaS2)4 by Materials Project

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Abstract

NaNdGa4S8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 3.07–3.20 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.99 Å) and four longer (3.02 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.00 Å) and four longer (3.02 Å) Nd–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-14515

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; NaNd(GaS2)4; Ga-Na-Nd-S

OSTI Identifier:: 1190712

DOI:: https://doi.org/10.17188/1190712

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                    The Materials Project. Materials Data on NaNd(GaS2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1190712.

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                    The Materials Project. Materials Data on NaNd(GaS2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1190712

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                    The Materials Project. 2020.  
"Materials Data on NaNd(GaS2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1190712.  https://www.osti.gov/servlets/purl/1190712. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1190712,

  title        = {Materials Data on NaNd(GaS2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaNdGa4S8 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Na–S bond distances ranging from 3.07–3.20 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.99 Å) and four longer (3.02 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (3.00 Å) and four longer (3.02 Å) Nd–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing GaS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.32 Å) Ga–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ga3+ atoms. In the fourth S2- site, S2- is bonded to one Na1+, one Nd3+, and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing SNaNdGa2 trigonal pyramids.},

  doi          = {10.17188/1190712},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1190712

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