U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaNd3Ti3MnO12 by Materials Project
Abstract
NaNd3Ti3MnO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.91 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.86 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners withmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-694881
- 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; NaNd3Ti3MnO12; Mn-Na-Nd-O-Ti
- OSTI Identifier:
- 1284700
- DOI:
- https://doi.org/10.17188/1284700
Citation Formats
The Materials Project. Materials Data on NaNd3Ti3MnO12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284700.
The Materials Project. Materials Data on NaNd3Ti3MnO12 by Materials Project. United States. doi:https://doi.org/10.17188/1284700
The Materials Project. 2020.
"Materials Data on NaNd3Ti3MnO12 by Materials Project". United States. doi:https://doi.org/10.17188/1284700. https://www.osti.gov/servlets/purl/1284700. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1284700,
title = {Materials Data on NaNd3Ti3MnO12 by Materials Project},
author = {The Materials Project},
abstractNote = {NaNd3Ti3MnO12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.99 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.91 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.86 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Mn–O bond distances ranging from 2.04–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Nd3+, and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Mn2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Nd3+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Ti4+, and one Mn2+ atom.},
doi = {10.17188/1284700},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}