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Title: Materials Data on Ta2Mn3O8 by Materials Project

Abstract

Ta2Mn3O8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent MnO4 tetrahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–O bond distances ranging from 1.94–2.15 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with eight equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Mn–O bond lengths are 2.03 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.68 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. In the second O2-more » site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and three Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded to one Ta5+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing OTaMn3 tetrahedra.« less

Publication Date:
Other Number(s):
mp-31909
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; Ta2Mn3O8; Mn-O-Ta
OSTI Identifier:
1205970
DOI:
https://doi.org/10.17188/1205970

Citation Formats

The Materials Project. Materials Data on Ta2Mn3O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1205970.
The Materials Project. Materials Data on Ta2Mn3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1205970
The Materials Project. 2020. "Materials Data on Ta2Mn3O8 by Materials Project". United States. doi:https://doi.org/10.17188/1205970. https://www.osti.gov/servlets/purl/1205970. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1205970,
title = {Materials Data on Ta2Mn3O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta2Mn3O8 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent MnO4 tetrahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ta–O bond distances ranging from 1.94–2.15 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with eight equivalent TaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Mn–O bond lengths are 2.03 Å. In the second Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.68 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.03–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ta5+ and three Mn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two Mn2+ atoms. In the fourth O2- site, O2- is bonded to one Ta5+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing OTaMn3 tetrahedra.},
doi = {10.17188/1205970},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}