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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2ZnNi2 by Materials Project

Ce2Ni2Zn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Zn atoms. There are two shorter (2.75 Å) and four longer (2.99 Å) Ce–Ni bond lengths. There are two shorter (3.15 Å) and two longer (3.21 Å) Ce–Zn bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Zn atoms. The Ni–Ni bond length is 2.55 Å. Both Ni–Zn bond lengths are 2.64 Å. Zn is bonded to eight equivalent Ce and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing ZnCe8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnNi2 by Materials Project

CeNi2Zn 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 Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to one Ce, nine equivalent Ni, and three equivalent Zn atoms. The Ce–Ce bond length is 3.34 Å. There are six shorter (2.94 Å) and three longer (3.17 Å) Ce–Ni bond lengths. All Ce–Zn bond lengths are 3.13 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to two Ce, twelve equivalent Ni, and six Zn atoms. All Ce–Ni bond lengths are 3.33 Å. All Ce–Zn bond lengths are 3.04 Å. Ni is bonded to five Ce, four equivalent Ni, and three Zn atoms to form distorted NiCe5Zn3Ni4 cuboctahedra that share corners with two equivalent ZnCe6Ni6 cuboctahedra, corners with fifteen equivalent NiCe5Zn3Ni4 cuboctahedra, edges with eight equivalent NiCe5Zn3Ni4 cuboctahedra, faces with three equivalent ZnCe6Ni6 cuboctahedra, and faces with eleven equivalent NiCe5Zn3Ni4 cuboctahedra. There are two shorter (2.61 Å) and two longer (2.66 Å) Ni–Ni bond lengths. There are a spread of Ni–Zn bond distances ranging from 2.53–2.56 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ni atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ni atoms. In the third Zn site, Zn is bonded to six Ce and six equivalent Ni atoms to form ZnCe6Ni6 cuboctahedra that share corners with twelve equivalent NiCe5Zn3Ni4 cuboctahedra, edges with six equivalent ZnCe6Ni6 cuboctahedra, and faces with eighteen equivalent NiCe5Zn3Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZnNi by Materials Project

CeNiZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to five Ni and six Zn atoms. There are four shorter (2.85 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are two shorter (3.10 Å) and four longer (3.19 Å) Ce–Zn bond lengths. In the second Ce site, Ce is bonded in a 11-coordinate geometry to five Ni and six Zn atoms. There are four shorter (2.86 Å) and one longer (2.94 Å) Ce–Ni bond lengths. There are two shorter (3.10 Å) and four longer (3.19 Å) Ce–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Zn atoms. All Ni–Zn bond lengths are 2.76 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Ce and six Zn atoms. All Ni–Zn bond lengths are 2.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Ce, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.93 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to six Ce, four Ni, and two Zn atoms. The Zn–Zn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗