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DOE OSTI2020

Materials Data on Th2(FeCo)5 by Materials Project

Th2(FeCo)5 crystallizes in the orthorhombic Pmm2 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 twelve Fe and six Co atoms. There are a spread of Th–Fe bond distances ranging from 3.20–3.23 Å. There are four shorter (2.84 Å) and two longer (2.93 Å) Th–Co bond lengths. In the second Th site, Th is bonded in a 6-coordinate geometry to eight Fe and ten Co atoms. All Th–Fe bond lengths are 3.18 Å. There are a spread of Th–Co bond distances ranging from 2.88–3.23 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th, four Fe, and four equivalent Co atoms to form distorted FeTh4Fe4Co4 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve FeTh4Fe4Co4 cuboctahedra, edges with ten FeTh4Fe4Co4 cuboctahedra, and faces with ten FeTh4Fe4Co4 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.54 Å) Fe–Fe bond lengths. All Fe–Co bond lengths are 2.45 Å. In the second Fe site, Fe is bonded to four Th, three Fe, and five Co atoms to form distorted FeTh4Fe3Co5 cuboctahedra that share corners with two equivalent CoTh4Fe4Co4 cuboctahedra, corners with fourteen FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe4Co4 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe4Co4 cuboctahedra. There are one shorter (2.50 Å) and one longer (2.52 Å) Fe–Fe bond lengths. There are a spread of Fe–Co bond distances ranging from 2.42–2.51 Å. In the third Fe site, Fe is bonded to four Th, three Fe, and five Co atoms to form distorted FeTh4Fe3Co5 cuboctahedra that share corners with two equivalent CoTh4Fe4Co4 cuboctahedra, corners with fourteen FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe4Co4 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe4Co4 cuboctahedra. There are three shorter (2.45 Å) and two longer (2.46 Å) Fe–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Th, four Fe, and two equivalent Co atoms. Both Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Th and six Fe atoms. In the third Co site, Co is bonded to four equivalent Th, four Fe, and four equivalent Co atoms to form distorted CoTh4Fe4Co4 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve FeTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight FeTh4Fe3Co5 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight FeTh4Fe3Co5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFe3Co2 by Materials Project

ThFe3Co2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to twelve equivalent Fe and six equivalent Co atoms. All Th–Fe bond lengths are 3.17 Å. All Th–Co bond lengths are 2.83 Å. Fe is bonded to four equivalent Th, four equivalent Fe, and four equivalent Co atoms to form FeTh4Fe4Co4 cuboctahedra that share corners with eight equivalent CoTh3Fe6 cuboctahedra, corners with sixteen equivalent FeTh4Fe4Co4 cuboctahedra, edges with eight equivalent CoTh3Fe6 cuboctahedra, edges with ten equivalent FeTh4Fe4Co4 cuboctahedra, faces with four equivalent CoTh3Fe6 cuboctahedra, and faces with ten equivalent FeTh4Fe4Co4 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. All Fe–Co bond lengths are 2.46 Å. Co is bonded to three equivalent Th and six equivalent Fe atoms to form distorted CoTh3Fe6 cuboctahedra that share corners with twelve equivalent FeTh4Fe4Co4 cuboctahedra, corners with fifteen equivalent CoTh3Fe6 cuboctahedra, edges with twelve equivalent FeTh4Fe4Co4 cuboctahedra, faces with five equivalent CoTh3Fe6 cuboctahedra, and faces with six equivalent FeTh4Fe4Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFe2Co3 by Materials Project

ThFe2Co3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eight equivalent Fe and ten Co atoms. All Th–Fe bond lengths are 3.20 Å. There are a spread of Th–Co bond distances ranging from 2.79–3.21 Å. Fe is bonded to four equivalent Th, two equivalent Fe, and six Co atoms to form distorted FeTh4Fe2Co6 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve equivalent FeTh4Fe2Co6 cuboctahedra, edges with four equivalent CoTh4Fe4Co4 cuboctahedra, edges with six equivalent FeTh4Fe2Co6 cuboctahedra, faces with four equivalent CoTh4Fe4Co4 cuboctahedra, and faces with six equivalent FeTh4Fe2Co6 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are four shorter (2.45 Å) and two longer (2.49 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Th, four equivalent Fe, and four equivalent Co atoms to form CoTh4Fe4Co4 cuboctahedra that share corners with eight equivalent FeTh4Fe2Co6 cuboctahedra, corners with eight equivalent CoTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight equivalent FeTh4Fe2Co6 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight equivalent FeTh4Fe2Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th, four equivalent Fe, and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFeCo4 by Materials Project

ThFeCo4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to three equivalent Fe and fifteen Co atoms. All Th–Fe bond lengths are 2.89 Å. There are three shorter (2.89 Å) and twelve longer (3.20 Å) Th–Co bond lengths. Fe is bonded to three equivalent Th and nine Co atoms to form distorted FeTh3Co9 cuboctahedra that share corners with twenty-one CoTh3Fe3Co6 cuboctahedra, edges with six equivalent FeTh3Co9 cuboctahedra, faces with two equivalent FeTh3Co9 cuboctahedra, and faces with twenty-one CoTh3Fe3Co6 cuboctahedra. There are six shorter (2.47 Å) and three longer (2.89 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Th, three equivalent Fe, and six equivalent Co atoms to form distorted CoTh3Fe3Co6 cuboctahedra that share corners with nine equivalent FeTh3Co9 cuboctahedra, corners with twelve equivalent CoTh4Fe2Co6 cuboctahedra, edges with six equivalent CoTh3Fe3Co6 cuboctahedra, faces with three equivalent FeTh3Co9 cuboctahedra, and faces with twenty CoTh3Fe3Co6 cuboctahedra. All Co–Co bond lengths are 2.46 Å. In the second Co site, Co is bonded to four equivalent Th, two equivalent Fe, and six Co atoms to form CoTh4Fe2Co6 cuboctahedra that share corners with four equivalent FeTh3Co9 cuboctahedra, corners with twenty CoTh3Fe3Co6 cuboctahedra, edges with ten equivalent CoTh4Fe2Co6 cuboctahedra, faces with six equivalent FeTh3Co9 cuboctahedra, and faces with sixteen CoTh3Fe3Co6 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.52 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFe4Co by Materials Project

ThFe4Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Fe and three equivalent Co atoms. There are a spread of Th–Fe bond distances ranging from 2.92–3.25 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Th–Co bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th, six Fe, and three equivalent Co atoms to form distorted FeTh3Fe6Co3 cuboctahedra that share corners with nine equivalent CoTh3Fe9 cuboctahedra, corners with twelve FeTh4Fe6Co2 cuboctahedra, edges with six equivalent FeTh3Fe6Co3 cuboctahedra, faces with three equivalent CoTh3Fe9 cuboctahedra, and faces with twenty FeTh3Fe6Co3 cuboctahedra. All Fe–Fe bond lengths are 2.50 Å. There are one shorter (2.92 Å) and two longer (2.93 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to four equivalent Th, six Fe, and two equivalent Co atoms to form FeTh4Fe6Co2 cuboctahedra that share corners with four equivalent CoTh3Fe9 cuboctahedra, corners with twenty FeTh3Fe6Co3 cuboctahedra, edges with ten FeTh4Fe6Co2 cuboctahedra, faces with six equivalent CoTh3Fe9 cuboctahedra, and faces with sixteen FeTh3Fe6Co3 cuboctahedra. There are three shorter (2.53 Å) and one longer (2.54 Å) Fe–Fe bond lengths. Both Fe–Co bond lengths are 2.50 Å. In the third Fe site, Fe is bonded to four equivalent Th, six Fe, and two equivalent Co atoms to form distorted FeTh4Fe6Co2 cuboctahedra that share corners with four equivalent CoTh3Fe9 cuboctahedra, corners with twenty FeTh4Fe6Co2 cuboctahedra, edges with ten FeTh4Fe6Co2 cuboctahedra, faces with six equivalent CoTh3Fe9 cuboctahedra, and faces with sixteen FeTh3Fe6Co3 cuboctahedra. Both Fe–Co bond lengths are 2.50 Å. Co is bonded to three equivalent Th and nine Fe atoms to form distorted CoTh3Fe9 cuboctahedra that share corners with twenty-one FeTh3Fe6Co3 cuboctahedra, edges with six equivalent CoTh3Fe9 cuboctahedra, faces with two equivalent CoTh3Fe9 cuboctahedra, and faces with twenty-one FeTh3Fe6Co3 cuboctahedra.

36 MATERIALS SCIENCE↗