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Title: Materials Data on TaMnNbO6 by Materials Project

Abstract

Mn(Nb0.5Ta0.5)2O6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ta–O bond distances ranging from 1.84–2.31 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.18–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2-more » is bonded in a trigonal planar geometry to one Ta5+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+, one Nb5+, and one Mn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1217948
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; TaMnNbO6; Mn-Nb-O-Ta
OSTI Identifier:
1675674
DOI:
https://doi.org/10.17188/1675674

Citation Formats

The Materials Project. Materials Data on TaMnNbO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1675674.
The Materials Project. Materials Data on TaMnNbO6 by Materials Project. United States. doi:https://doi.org/10.17188/1675674
The Materials Project. 2020. "Materials Data on TaMnNbO6 by Materials Project". United States. doi:https://doi.org/10.17188/1675674. https://www.osti.gov/servlets/purl/1675674. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1675674,
title = {Materials Data on TaMnNbO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn(Nb0.5Ta0.5)2O6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form distorted TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Ta–O bond distances ranging from 1.84–2.31 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.37 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent TaO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.18–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+, one Nb5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ta5+, one Nb5+, and one Mn2+ atom.},
doi = {10.17188/1675674},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}