Materials Data on LaNb7O12 by Materials Project

doi:10.17188/1203470

Title: Materials Data on LaNb7O12 by Materials Project

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Abstract

LaNb7O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. There are seven inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.23 Å. In the second Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with seven NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the third Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-29183

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; LaNb7O12; La-Nb-O

OSTI Identifier:: 1203470

DOI:: https://doi.org/10.17188/1203470

Citation Formats


                    The Materials Project. Materials Data on LaNb7O12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1203470.

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                    The Materials Project. Materials Data on LaNb7O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1203470

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                    The Materials Project. 2020.  
"Materials Data on LaNb7O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1203470.  https://www.osti.gov/servlets/purl/1203470. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1203470,

  title        = {Materials Data on LaNb7O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LaNb7O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.93 Å. There are seven inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.07–2.23 Å. In the second Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with seven NbO5 square pyramids, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the third Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. In the fourth Nb3+ site, Nb3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.05–2.28 Å. In the fifth Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, an edgeedge with one NbO6 octahedra, and an edgeedge with one NbO5 square pyramid. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–O bond distances ranging from 2.09–2.19 Å. In the sixth Nb3+ site, Nb3+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent NbO6 octahedra and corners with seven NbO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Nb–O bond distances ranging from 2.10–2.21 Å. In the seventh Nb3+ site, Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with six NbO5 square pyramids, and edges with two NbO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Nb–O bond distances ranging from 1.99–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one La3+ and three Nb3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one La3+ and three Nb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two equivalent Nb3+ atoms. In the ninth O2- site, O2- is bonded in a see-saw-like geometry to four Nb3+ atoms. In the tenth O2- site, O2- is bonded in a square co-planar geometry to four Nb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one La3+ and three Nb3+ atoms. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to three Nb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Nb3+ atoms.},

  doi          = {10.17188/1203470},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1203470

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