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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaMn3Ni2 by Materials Project

LaNi2Mn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Mn and six equivalent Ni atoms. There are six shorter (3.18 Å) and six longer (3.36 Å) La–Mn bond lengths. All La–Ni bond lengths are 3.20 Å. In the second La site, La is bonded in a hexagonal planar geometry to six equivalent Ni atoms. All La–Ni bond lengths are 2.84 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Ni atoms. All Mn–Ni bond lengths are 2.54 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two equivalent La and four equivalent Ni atoms. All Mn–Ni bond lengths are 2.54 Å. Ni is bonded in a 7-coordinate geometry to three La and six Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMn2Ni3 by Materials Project

LaMn2Ni3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to six equivalent Mn and twelve equivalent Ni atoms. All La–Mn bond lengths are 3.00 Å. All La–Ni bond lengths are 3.28 Å. Mn is bonded in a 12-coordinate geometry to three equivalent La and six equivalent Ni atoms. All Mn–Ni bond lengths are 2.50 Å. Ni is bonded to four equivalent La and four equivalent Mn atoms to form a mixture of distorted edge, face, and corner-sharing NiLa4Mn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaMnNi4 by Materials Project

LaNi4Mn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to three equivalent Mn and fifteen Ni atoms. All La–Mn bond lengths are 2.93 Å. There are three shorter (2.93 Å) and twelve longer (3.23 Å) La–Ni bond lengths. Mn is bonded to three equivalent La and nine Ni atoms to form distorted MnLa3Ni9 cuboctahedra that share corners with twenty-one NiLa3Mn3Ni6 cuboctahedra, edges with six equivalent MnLa3Ni9 cuboctahedra, faces with two equivalent MnLa3Ni9 cuboctahedra, and faces with twenty-one NiLa3Mn3Ni6 cuboctahedra. There are six shorter (2.49 Å) and three longer (2.93 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent La, three equivalent Mn, and six equivalent Ni atoms to form NiLa3Mn3Ni6 cuboctahedra that share corners with nine equivalent MnLa3Ni9 cuboctahedra, corners with twelve equivalent NiLa4Mn2Ni6 cuboctahedra, edges with six equivalent NiLa3Mn3Ni6 cuboctahedra, faces with three equivalent MnLa3Ni9 cuboctahedra, and faces with twenty NiLa3Mn3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to four equivalent La, two equivalent Mn, and six Ni atoms to form distorted NiLa4Mn2Ni6 cuboctahedra that share corners with four equivalent MnLa3Ni9 cuboctahedra, corners with twenty NiLa3Mn3Ni6 cuboctahedra, edges with ten equivalent NiLa4Mn2Ni6 cuboctahedra, faces with six equivalent MnLa3Ni9 cuboctahedra, and faces with sixteen NiLa3Mn3Ni6 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.56 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗