Materials Data on Gd2Nb2S7O30 by Materials Project

doi:10.17188/1753706

Title: Materials Data on Gd2Nb2S7O30 by Materials Project

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Abstract

Gd2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1201421

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; Gd2Nb2S7O30; Gd-Nb-O-S

OSTI Identifier:: 1753706

DOI:: https://doi.org/10.17188/1753706

Citation Formats


                    The Materials Project. Materials Data on Gd2Nb2S7O30 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753706.

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                    The Materials Project. Materials Data on Gd2Nb2S7O30 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753706

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                    The Materials Project. 2020.  
"Materials Data on Gd2Nb2S7O30 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753706.  https://www.osti.gov/servlets/purl/1753706. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1753706,

  title        = {Materials Data on Gd2Nb2S7O30 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Gd2Nb2S7O30 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.78–2.18 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted linear geometry to one Gd and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Gd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nb and one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the eighth O site, O is bonded in a distorted linear geometry to one Gd and one Nb atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Gd and one S atom. In the tenth O site, O is bonded in a distorted linear geometry to one Nb and one S atom.},

  doi          = {10.17188/1753706},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1753706

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