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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2ZnNi2 by Materials Project

La2Ni2Zn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. La is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Zn atoms. There are two shorter (2.92 Å) and four longer (3.08 Å) La–Ni bond lengths. There are two shorter (3.24 Å) and two longer (3.37 Å) La–Zn bond lengths. Ni is bonded in a 10-coordinate geometry to six equivalent La, two equivalent Ni, and two equivalent Zn atoms. There are one shorter (2.68 Å) and one longer (2.85 Å) Ni–Ni bond lengths. Both Ni–Zn bond lengths are 2.62 Å. Zn is bonded to eight equivalent La and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing ZnLa8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnNi by Materials Project

LaNiZn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Ni and six equivalent Zn atoms. There are four shorter (2.94 Å) and one longer (3.02 Å) La–Ni bond lengths. There are two shorter (3.25 Å) and four longer (3.28 Å) La–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.58 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Zn atoms. All Ni–Zn bond lengths are 2.88 Å. Zn is bonded in a 12-coordinate geometry to six equivalent La, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3ZnNi3 by Materials Project

La3Ni3Zn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to six Ni and three equivalent Zn atoms. There are a spread of La–Ni bond distances ranging from 2.92–3.07 Å. There are one shorter (3.28 Å) and two longer (3.35 Å) La–Zn bond lengths. In the second La site, La is bonded in a 9-coordinate geometry to seven Ni and two equivalent Zn atoms. There are a spread of La–Ni bond distances ranging from 2.96–3.17 Å. Both La–Zn bond lengths are 3.41 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to seven La and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.62 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six La, two Ni, and two equivalent Zn atoms. The Ni–Ni bond length is 2.79 Å. Both Ni–Zn bond lengths are 2.55 Å. Zn is bonded to eight La and four equivalent Ni atoms to form a mixture of distorted face, edge, and corner-sharing ZnLa8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZn4Ni by Materials Project

LaNiZn4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Zn atoms. All La–Ni bond lengths are 3.06 Å. There are three shorter (3.06 Å) and twelve longer (3.41 Å) La–Zn bond lengths. Ni is bonded to three equivalent La and nine Zn atoms to form distorted NiLa3Zn9 cuboctahedra that share corners with twenty-one ZnLa3Zn6Ni3 cuboctahedra, edges with six equivalent NiLa3Zn9 cuboctahedra, faces with two equivalent NiLa3Zn9 cuboctahedra, and faces with twenty-one ZnLa3Zn6Ni3 cuboctahedra. There are six shorter (2.61 Å) and three longer (3.06 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent La, three equivalent Ni, and six equivalent Zn atoms to form ZnLa3Zn6Ni3 cuboctahedra that share corners with nine equivalent NiLa3Zn9 cuboctahedra, corners with twelve equivalent ZnLa4Zn6Ni2 cuboctahedra, edges with six equivalent ZnLa3Zn6Ni3 cuboctahedra, faces with three equivalent NiLa3Zn9 cuboctahedra, and faces with twenty ZnLa3Zn6Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the second Zn site, Zn is bonded to four equivalent La, two equivalent Ni, and six Zn atoms to form distorted ZnLa4Zn6Ni2 cuboctahedra that share corners with four equivalent NiLa3Zn9 cuboctahedra, corners with twenty ZnLa3Zn6Ni3 cuboctahedra, edges with ten equivalent ZnLa4Zn6Ni2 cuboctahedra, faces with six equivalent NiLa3Zn9 cuboctahedra, and faces with sixteen ZnLa3Zn6Ni3 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.71 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZn3Ni2 by Materials Project

LaNi2Zn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Zn atoms. All La–Ni bond lengths are 3.04 Å. All La–Zn bond lengths are 3.34 Å. Ni is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.56 Å. Zn is bonded to four equivalent La, four equivalent Ni, and four equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnLa4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaZnNi2 by Materials Project

LaNi2Zn is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to two La, twelve equivalent Ni, and six Zn atoms. Both La–La bond lengths are 3.36 Å. All La–Ni bond lengths are 3.32 Å. All La–Zn bond lengths are 3.06 Å. In the second La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the third La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. The La–La bond length is 3.36 Å. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to one La, nine equivalent Ni, and three equivalent Zn atoms. There are six shorter (2.98 Å) and three longer (3.16 Å) La–Ni bond lengths. All La–Zn bond lengths are 3.14 Å. Ni is bonded to five La, four equivalent Ni, and three Zn atoms to form distorted NiLa5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnLa6Ni6 cuboctahedra, corners with fifteen equivalent NiLa5Zn3Ni4 cuboctahedra, edges with eight equivalent NiLa5Zn3Ni4 cuboctahedra, faces with three equivalent ZnLa6Ni6 cuboctahedra, and faces with eleven equivalent NiLa5Zn3Ni4 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.51–2.57 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six La and six equivalent Ni atoms to form ZnLa6Ni6 cuboctahedra that share corners with twelve equivalent NiLa5Zn3Ni4 cuboctahedra, edges with six equivalent ZnLa6Ni6 cuboctahedra, and faces with eighteen equivalent NiLa5Zn3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗