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Title: Materials Data on MgNb5O9 by Materials Project

Abstract

MgNb5O9 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight NbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 1.97 Å. There are three inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to twelve O2- atoms to form NbO12 cuboctahedra that share corners with twelve NbO12 cuboctahedra, faces with six equivalent NbO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.79 Å) and six longer (2.81 Å) Nb–O bond lengths. In the second Nb+3.20+ site, Nb+3.20+ is bonded to twelve O2- atoms to form NbO12 cuboctahedra that share corners with twelve NbO12 cuboctahedra, faces with six NbO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.79–2.83 Å. In the third Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalentmore » NbO6 octahedra, and faces with eight NbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.94 Å) and three longer (2.05 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to six Nb+3.20+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+ and five Nb+3.20+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-706269
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; MgNb5O9; Mg-Nb-O
OSTI Identifier:
1286143
DOI:
https://doi.org/10.17188/1286143

Citation Formats

The Materials Project. Materials Data on MgNb5O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286143.
The Materials Project. Materials Data on MgNb5O9 by Materials Project. United States. doi:https://doi.org/10.17188/1286143
The Materials Project. 2020. "Materials Data on MgNb5O9 by Materials Project". United States. doi:https://doi.org/10.17188/1286143. https://www.osti.gov/servlets/purl/1286143. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1286143,
title = {Materials Data on MgNb5O9 by Materials Project},
author = {The Materials Project},
abstractNote = {MgNb5O9 is (Cubic) Perovskite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight NbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Mg–O bond lengths are 1.97 Å. There are three inequivalent Nb+3.20+ sites. In the first Nb+3.20+ site, Nb+3.20+ is bonded to twelve O2- atoms to form NbO12 cuboctahedra that share corners with twelve NbO12 cuboctahedra, faces with six equivalent NbO12 cuboctahedra, faces with two equivalent MgO6 octahedra, and faces with six equivalent NbO6 octahedra. There are six shorter (2.79 Å) and six longer (2.81 Å) Nb–O bond lengths. In the second Nb+3.20+ site, Nb+3.20+ is bonded to twelve O2- atoms to form NbO12 cuboctahedra that share corners with twelve NbO12 cuboctahedra, faces with six NbO12 cuboctahedra, faces with three equivalent MgO6 octahedra, and faces with five equivalent NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.79–2.83 Å. In the third Nb+3.20+ site, Nb+3.20+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent NbO6 octahedra, and faces with eight NbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There is three shorter (1.94 Å) and three longer (2.05 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to six Nb+3.20+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Mg2+ and five Nb+3.20+ atoms.},
doi = {10.17188/1286143},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}