Materials Data on Nd7V2BO17 by Materials Project

doi:10.17188/1679016

Title: Materials Data on Nd7V2BO17 by Materials Project

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Abstract

Nd7V2BO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.53 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.88 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.65 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.78 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.93 Å. In the sixth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent VO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.34–2.61 Å. In the seventh Nd3+more »« less

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1210883

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; Nd7V2BO17; B-Nd-O-V

OSTI Identifier:: 1679016

DOI:: https://doi.org/10.17188/1679016

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                    The Materials Project. Materials Data on Nd7V2BO17 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1679016.

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                    The Materials Project. Materials Data on Nd7V2BO17 by Materials Project.  United States.  doi:https://doi.org/10.17188/1679016

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                    The Materials Project. 2020.  
"Materials Data on Nd7V2BO17 by Materials Project".  United States.  doi:https://doi.org/10.17188/1679016.  https://www.osti.gov/servlets/purl/1679016. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1679016,

  title        = {Materials Data on Nd7V2BO17 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Nd7V2BO17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.53 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.88 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.65 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.78 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.24–2.93 Å. In the sixth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with two equivalent VO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.34–2.61 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.74 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.71–1.76 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of V–O bond distances ranging from 1.70–1.76 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.42 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one V5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one B3+ atom. In the third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one V5+ atom. In the seventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one V5+ atom. In the ninth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one V5+ atom. In the twelfth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nd3+ and one V5+ atom.},

  doi          = {10.17188/1679016},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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