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Title: Materials Data on NaLa2Ti2MnO9 by Materials Project

Abstract

NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.55 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.56 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.56 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.82 Å. There are fourmore » inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Mn–O bond distances ranging from 2.00–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Ti4+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Mn3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Ti4+, and one Mn3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ti4+, and one Mn3+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1284745
Report Number(s):
mp-694960
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; NaLa2Ti2MnO9; La-Mn-Na-O-Ti

Citation Formats

The Materials Project. Materials Data on NaLa2Ti2MnO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284745.
The Materials Project. Materials Data on NaLa2Ti2MnO9 by Materials Project. United States. https://doi.org/10.17188/1284745
The Materials Project. 2020. "Materials Data on NaLa2Ti2MnO9 by Materials Project". United States. https://doi.org/10.17188/1284745. https://www.osti.gov/servlets/purl/1284745.
@article{osti_1284745,
title = {Materials Data on NaLa2Ti2MnO9 by Materials Project},
author = {The Materials Project},
abstractNote = {NaLa2Ti2MnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.99 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.61 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.55 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.56 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.56 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.82 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ti–O bond distances ranging from 1.93–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–25°. There are a spread of Mn–O bond distances ranging from 2.00–2.04 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Mn3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one La3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Ti4+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Mn3+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Mn3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Ti4+, and one Mn3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ti4+, and one Mn3+ atom.},
doi = {10.17188/1284745},
url = {https://www.osti.gov/biblio/1284745}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}