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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2MnNiO6 by Materials Project

La2NiMnO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.75 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.90 Å. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 1.99 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+, one Mn2+, and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MnNiO6 by Materials Project

La2NiMnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.79 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. All Mn–O bond lengths are 1.94 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. All Ni–O bond lengths are 2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Mn2+, and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Mn(NiO4)3 by Materials Project

La4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Mn–O bond lengths are 1.93 Å. There are two inequivalent Ni+3.33+ sites. In the first Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ni–O bond lengths. In the second Ni+3.33+ site, Ni+3.33+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ni–O bond lengths are 1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni+3.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ni+3.33+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ni+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MnNiO6 by Materials Project

La2NiMnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Mn–O bond lengths are 1.93 Å. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Ni–O bond lengths are 2.04 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mn2+, and one Ni4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Mn3NiO12 by Materials Project

La4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.91 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.09 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Mn–O bond distances ranging from 1.96–2.13 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. All Mn–O bond lengths are 1.96 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are four shorter (2.07 Å) and two longer (2.09 Å) Ni–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+2.67+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+2.67+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+2.67+, and one Ni4+ atom.

36 MATERIALS SCIENCE↗