Materials Data on Gd3NbS3O4 by Materials Project

doi:10.17188/1262823

Title: Materials Data on Gd3NbS3O4 by Materials Project

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Abstract

Gd3NbS3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to four S2- and four O2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.14 Å. There are a spread of Gd–O bond distances ranging from 2.27–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–2.95 Å. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.86–3.04 Å. There are a spread of Gd–O bond distances ranging from 2.32–2.46 Å. Nb5+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.60 Å) and one longer (2.71 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- ismore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-510057

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; Gd3NbS3O4; Gd-Nb-O-S

OSTI Identifier:: 1262823

DOI:: https://doi.org/10.17188/1262823

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                    The Materials Project. Materials Data on Gd3NbS3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1262823.

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                    The Materials Project. Materials Data on Gd3NbS3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1262823

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                    The Materials Project. 2020.  
"Materials Data on Gd3NbS3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1262823.  https://www.osti.gov/servlets/purl/1262823. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1262823,

  title        = {Materials Data on Gd3NbS3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd3NbS3O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to four S2- and four O2- atoms. There are a spread of Gd–S bond distances ranging from 2.77–3.14 Å. There are a spread of Gd–O bond distances ranging from 2.27–2.47 Å. In the second Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.87–2.95 Å. There are a spread of Gd–O bond distances ranging from 2.34–2.45 Å. In the third Gd3+ site, Gd3+ is bonded in a 3-coordinate geometry to five S2- and three O2- atoms. There are a spread of Gd–S bond distances ranging from 2.86–3.04 Å. There are a spread of Gd–O bond distances ranging from 2.32–2.46 Å. Nb5+ is bonded in a 4-coordinate geometry to two S2- and four O2- atoms. There are one shorter (2.60 Å) and one longer (2.71 Å) Nb–S bond lengths. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Gd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Gd3+ and one Nb5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to three Gd3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+ and one Nb5+ atom.},

  doi          = {10.17188/1262823},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1262823

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