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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Th7Fe3 by Materials Project

Th7Fe3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 3-coordinate geometry to three equivalent Fe atoms. All Th–Fe bond lengths are 2.90 Å. In the second Th site, Th is bonded in a distorted water-like geometry to two equivalent Fe atoms. Both Th–Fe bond lengths are 2.75 Å. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Fe atoms. There are two shorter (2.75 Å) and one longer (3.02 Å) Th–Fe bond lengths. Fe is bonded in a 6-coordinate geometry to six Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFe5 by Materials Project

ThFe5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.93 Å) and twelve longer (3.24 Å) Th–Fe bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Th and eight Fe atoms to form a mixture of edge, face, and corner-sharing FeTh4Fe8 cuboctahedra. There are four shorter (2.50 Å) and four longer (2.54 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to three equivalent Th and six equivalent Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTh3Fe6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThFe3 by Materials Project

ThFe3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.98–3.15 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.97 Å) and twelve longer (3.28 Å) Th–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five Th and seven Fe atoms to form a mixture of face, edge, and corner-sharing FeTh5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six equivalent Fe atoms. In the third Fe site, Fe is bonded to six equivalent Th and six equivalent Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent FeTh5Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen equivalent FeTh5Fe7 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Fe7 by Materials Project

Th2Fe7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.94–3.18 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.96–3.35 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Th and six equivalent Fe atoms to form FeTh6Fe6 cuboctahedra that share corners with twelve equivalent FeTh5Fe7 cuboctahedra, edges with six equivalent FeTh6Fe6 cuboctahedra, and faces with eighteen equivalent FeTh5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. All Fe–Fe bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and six Fe atoms. There are three shorter (2.51 Å) and three longer (2.52 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to four equivalent Th and eight Fe atoms to form FeTh4Fe8 cuboctahedra that share corners with sixteen FeTh5Fe7 cuboctahedra, edges with ten FeTh5Fe7 cuboctahedra, and faces with ten FeTh4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.56 Å. In the fifth Fe site, Fe is bonded to five Th and seven Fe atoms to form distorted FeTh5Fe7 cuboctahedra that share corners with seventeen FeTh6Fe6 cuboctahedra, edges with eight FeTh4Fe8 cuboctahedra, and faces with fourteen FeTh6Fe6 cuboctahedra. There are two shorter (2.55 Å) and two longer (2.57 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Fe17 by Materials Project

Th2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Th is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 3.04–3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.62 Å. In the second Fe site, Fe is bonded to two equivalent Th and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FeTh2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.75 Å. In the third Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form a mixture of edge, corner, and face-sharing FeTh3Fe9 cuboctahedra. There are two shorter (2.48 Å) and one longer (2.65 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Th and thirteen Fe atoms. The Fe–Fe bond length is 2.40 Å.

36 MATERIALS SCIENCE↗