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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NaNd3Ti3MnO12 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNd3Ti3MnO12 by Materials Project

NaNd3Ti3MnO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 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 2.34–2.92 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.95 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 2.38–2.73 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 24–32°. There are a spread of Ti–O bond distances ranging from 1.88–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Ti–O bond distances ranging from 1.85–2.20 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There are a spread of Ti–O bond distances ranging from 1.91–2.25 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There are a spread of Mn–O bond distances ranging from 2.11–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Nd3+, one Ti4+, and one Mn2+ atom. In the third O2- site, O2- is bonded to two Nd3+ and two Ti4+ atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+, one Ti4+, and one Mn2+ atom to form distorted corner-sharing ONd2TiMn tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+, one Ti4+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, one Ti4+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, one Ti4+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Nd3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Nd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two Nd3+, one Ti4+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗