Materials Data on Sm3NbSe3O4 by Materials Project

doi:10.17188/1268874

Title: Materials Data on Sm3NbSe3O4 by Materials Project

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Abstract

Sm3NbSe3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.03–3.11 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four Se2- and four O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.20 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.51 Å. Nb5+ is bonded in a 4-coordinate geometry to three Se2- and four O2- atoms. There are one shorter (2.78 Å) and two longer (3.15 Å) Nb–Se bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to fourmore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-555559

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; Sm3NbSe3O4; Nb-O-Se-Sm

OSTI Identifier:: 1268874

DOI:: https://doi.org/10.17188/1268874

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                    The Materials Project. Materials Data on Sm3NbSe3O4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268874.

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                    The Materials Project. Materials Data on Sm3NbSe3O4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268874

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                    The Materials Project. 2020.  
"Materials Data on Sm3NbSe3O4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268874.  https://www.osti.gov/servlets/purl/1268874. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1268874,

  title        = {Materials Data on Sm3NbSe3O4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sm3NbSe3O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.03–3.11 Å. There are a spread of Sm–O bond distances ranging from 2.35–2.48 Å. In the second Sm3+ site, Sm3+ is bonded in a 3-coordinate geometry to four Se2- and four O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.20 Å. There are a spread of Sm–O bond distances ranging from 2.32–2.51 Å. Nb5+ is bonded in a 4-coordinate geometry to three Se2- and four O2- atoms. There are one shorter (2.78 Å) and two longer (3.15 Å) Nb–Se bond lengths. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to six Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Nb5+ atom. In the third Se2- site, Se2- is bonded in a 12-coordinate geometry to four Sm3+, two equivalent Nb5+, and six O2- atoms. There are a spread of Se–O bond distances ranging from 3.19–3.37 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+, one Nb5+, and two equivalent Se2- atoms to form corner-sharing OSm3NbSe2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+, one Nb5+, and two equivalent Se2- atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+, one Nb5+, and one Se2- atom.},

  doi          = {10.17188/1268874},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1268874

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