U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-31909
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Mn-O-Ta; Ta2Mn3O8; crystal structure
- OSTI Identifier:
- 1205970
- DOI:
- https://doi.org/10.17188/1205970
Citation Formats
Materials Data on Ta2Mn3O8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1205970.
Materials Data on Ta2Mn3O8 by Materials Project. United States. doi:https://doi.org/10.17188/1205970
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 04:00:00 UTC 2020
@article{osti_1205970,
title = {Materials Data on Ta2Mn3O8 by 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}
}