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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th2(FeNi)5 by Materials Project

Th2(FeNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to six Fe and twelve Ni atoms. There are four shorter (2.91 Å) and two longer (2.92 Å) Th–Fe bond lengths. There are eight shorter (3.20 Å) and four longer (3.22 Å) Th–Ni bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to ten Fe and eight equivalent Ni atoms. There are a spread of Th–Fe bond distances ranging from 2.87–3.22 Å. All Th–Ni bond lengths are 3.20 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Th, two equivalent Fe, and four equivalent Ni atoms. Both Fe–Fe bond lengths are 2.44 Å. All Fe–Ni bond lengths are 2.49 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Th and six Ni atoms. There are four shorter (2.46 Å) and two longer (2.47 Å) Fe–Ni bond lengths. In the third Fe site, Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Ni atoms to form distorted FeTh4Fe4Ni4 cuboctahedra that share corners with four equivalent FeTh4Fe4Ni4 cuboctahedra, corners with twelve NiTh4Fe5Ni3 cuboctahedra, edges with two equivalent FeTh4Fe4Ni4 cuboctahedra, edges with eight equivalent NiTh4Fe5Ni3 cuboctahedra, faces with two equivalent FeTh4Fe4Ni4 cuboctahedra, and faces with eight equivalent NiTh4Fe5Ni3 cuboctahedra. All Fe–Ni bond lengths are 2.51 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Th, four equivalent Fe, and four equivalent Ni atoms to form distorted NiTh4Fe4Ni4 cuboctahedra that share corners with four equivalent FeTh4Fe4Ni4 cuboctahedra, corners with twelve NiTh4Fe5Ni3 cuboctahedra, edges with ten NiTh4Fe5Ni3 cuboctahedra, and faces with ten NiTh4Fe4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded to four Th, five Fe, and three Ni atoms to form distorted NiTh4Fe5Ni3 cuboctahedra that share corners with two equivalent FeTh4Fe4Ni4 cuboctahedra, corners with fourteen NiTh4Fe4Ni4 cuboctahedra, edges with two equivalent FeTh4Fe4Ni4 cuboctahedra, edges with eight NiTh4Fe4Ni4 cuboctahedra, faces with two equivalent FeTh4Fe4Ni4 cuboctahedra, and faces with eight NiTh4Fe4Ni4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.54 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFe2Ni3 by Materials Project

ThFe2Ni3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to six equivalent Fe and twelve equivalent Ni atoms. All Th–Fe bond lengths are 2.88 Å. All Th–Ni bond lengths are 3.20 Å. Fe is bonded in a 12-coordinate geometry to three equivalent Th and six equivalent Ni atoms. All Fe–Ni bond lengths are 2.46 Å. Ni is bonded to four equivalent Th, four equivalent Fe, and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing NiTh4Fe4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFeNi4 by Materials Project

ThFeNi4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Ni atoms. All Th–Fe bond lengths are 2.86 Å. There are a spread of Th–Ni bond distances ranging from 2.86–3.20 Å. Fe is bonded to three equivalent Th and nine Ni atoms to form distorted FeTh3Ni9 cuboctahedra that share corners with twenty-one NiTh3Fe3Ni6 cuboctahedra, edges with six equivalent FeTh3Ni9 cuboctahedra, faces with two equivalent FeTh3Ni9 cuboctahedra, and faces with twenty-one NiTh3Fe3Ni6 cuboctahedra. There are six shorter (2.46 Å) and three longer (2.86 Å) Fe–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Th, three equivalent Fe, and six equivalent Ni atoms to form distorted NiTh3Fe3Ni6 cuboctahedra that share corners with nine equivalent FeTh3Ni9 cuboctahedra, corners with twelve equivalent NiTh4Fe2Ni6 cuboctahedra, edges with six equivalent NiTh3Fe3Ni6 cuboctahedra, faces with three equivalent FeTh3Ni9 cuboctahedra, and faces with twenty NiTh3Fe3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Th, two equivalent Fe, and six Ni atoms to form distorted NiTh4Fe2Ni6 cuboctahedra that share corners with four equivalent FeTh3Ni9 cuboctahedra, corners with twenty NiTh3Fe3Ni6 cuboctahedra, edges with ten equivalent NiTh4Fe2Ni6 cuboctahedra, faces with six equivalent FeTh3Ni9 cuboctahedra, and faces with sixteen NiTh3Fe3Ni6 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.48 Å) Ni–Ni bond lengths.

36 MATERIALS SCIENCE↗