skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ta2MnO6 by Materials Project

Abstract

MnTa2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six TaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with six equivalent MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 2.09–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distortedmore » trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-34475
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ta2MnO6; Mn-O-Ta
OSTI Identifier:
1206836
DOI:
10.17188/1206836

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ta2MnO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1206836.
Persson, Kristin, & Project, Materials. Materials Data on Ta2MnO6 by Materials Project. United States. doi:10.17188/1206836.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ta2MnO6 by Materials Project". United States. doi:10.17188/1206836. https://www.osti.gov/servlets/purl/1206836. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1206836,
title = {Materials Data on Ta2MnO6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {MnTa2O6 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with six TaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with six equivalent MnO6 octahedra, and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ta–O bond distances ranging from 1.96–2.08 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with eight TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Mn–O bond distances ranging from 2.09–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ta5+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ta5+ and one Mn2+ atom.},
doi = {10.17188/1206836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

Dataset:

Save / Share: