Materials Data on NbSi4O13 by Materials Project

doi:10.17188/1721864

Title: Materials Data on NbSi4O13 by Materials Project

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Abstract

(Nb(SiO3)4)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Nb(SiO3)4 framework. In the Nb(SiO3)4 framework, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are eight inequivalent O sites. Inmore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1196756

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; NbSi4O13; Nb-O-Si

OSTI Identifier:: 1721864

DOI:: https://doi.org/10.17188/1721864

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                    The Materials Project. Materials Data on NbSi4O13 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1721864.

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                    The Materials Project. Materials Data on NbSi4O13 by Materials Project.  United States.  doi:https://doi.org/10.17188/1721864

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                    The Materials Project. 2020.  
"Materials Data on NbSi4O13 by Materials Project".  United States.  doi:https://doi.org/10.17188/1721864.  https://www.osti.gov/servlets/purl/1721864. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1721864,

  title        = {Materials Data on NbSi4O13 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Nb(SiO3)4)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Nb(SiO3)4 framework. In the Nb(SiO3)4 framework, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–30°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nb and one Si atom. In the fifth O site, O is bonded in a single-bond geometry to one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.},

  doi          = {10.17188/1721864},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1721864

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