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Title: Materials Data on Mg3Nb6O11 by Materials Project

Abstract

Mg3Nb6O11 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent NbO5 square pyramids. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.02 Å) Mg–O bond lengths. Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six equivalent NbO5 square pyramids, corners with three equivalent MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.11–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-likemore » geometry to two Mg2+ and two equivalent Nb+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Mg2+ and three equivalent Nb+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-505365
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; Mg3Nb6O11; Mg-Nb-O
OSTI Identifier:
1262509
DOI:
https://doi.org/10.17188/1262509

Citation Formats

The Materials Project. Materials Data on Mg3Nb6O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1262509.
The Materials Project. Materials Data on Mg3Nb6O11 by Materials Project. United States. doi:https://doi.org/10.17188/1262509
The Materials Project. 2020. "Materials Data on Mg3Nb6O11 by Materials Project". United States. doi:https://doi.org/10.17188/1262509. https://www.osti.gov/servlets/purl/1262509. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1262509,
title = {Materials Data on Mg3Nb6O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg3Nb6O11 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent NbO5 square pyramids. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are one shorter (1.99 Å) and three longer (2.02 Å) Mg–O bond lengths. Nb+2.67+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six equivalent NbO5 square pyramids, corners with three equivalent MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with two equivalent NbO5 square pyramids. There are a spread of Nb–O bond distances ranging from 2.11–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Nb+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Mg2+ and three equivalent Nb+2.67+ atoms.},
doi = {10.17188/1262509},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}