Materials Data on Nb2Cd2O7 by Materials Project

doi:10.17188/1271524

Title: Materials Data on Nb2Cd2O7 by Materials Project

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Abstract

Cd2Nb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Nb–O bond distances ranging from 1.91–2.12 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six CdO8 hexagonal bipyramids and edges with six NbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.84 Å. In the second Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six CdO8 hexagonal bipyramids and edges with six NbO6 octahedra.more »« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-560530

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; Nb2Cd2O7; Cd-Nb-O

OSTI Identifier:: 1271524

DOI:: https://doi.org/10.17188/1271524

Citation Formats


                    The Materials Project. Materials Data on Nb2Cd2O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271524.

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                    The Materials Project. Materials Data on Nb2Cd2O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271524

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                    The Materials Project. 2020.  
"Materials Data on Nb2Cd2O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271524.  https://www.osti.gov/servlets/purl/1271524. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1271524,

  title        = {Materials Data on Nb2Cd2O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Cd2Nb2O7 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with six CdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Nb–O bond distances ranging from 1.91–2.12 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six CdO8 hexagonal bipyramids and edges with six NbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.84 Å. In the second Cd2+ site, Cd2+ is bonded to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with six CdO8 hexagonal bipyramids and edges with six NbO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.87 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Cd2+ atoms. In the second O2- site, O2- is bonded to four Cd2+ atoms to form corner-sharing OCd4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two equivalent Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent Cd2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Cd2+ atoms.},

  doi          = {10.17188/1271524},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1271524

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