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DOE OSTI2020

Materials Data on PrFeSi2 by Materials Project

PrFeSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to four equivalent Fe and ten Si atoms. There are two shorter (3.17 Å) and two longer (3.19 Å) Pr–Fe bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.22 Å. Fe is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Si atoms. There are two shorter (2.26 Å) and two longer (2.31 Å) Fe–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Fe, and one Si atom. The Si–Si bond length is 2.57 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Pr and three Si atoms. Both Si–Si bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(FeSi)2 by Materials Project

PrFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.17 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrFeSi by Materials Project

PrFeSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Fe and five equivalent Si atoms. All Pr–Fe bond lengths are 3.02 Å. There are four shorter (3.08 Å) and one longer (3.75 Å) Pr–Si bond lengths. Fe is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Si atoms. All Fe–Si bond lengths are 2.33 Å. Si is bonded in a 10-coordinate geometry to five equivalent Pr and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Fe29Si5 by Materials Project

Pr4Fe29Si5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to seventeen Fe and two Si atoms. There are a spread of Pr–Fe bond distances ranging from 3.03–3.34 Å. There are one shorter (3.14 Å) and one longer (3.37 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 10-coordinate geometry to eighteen Fe and one Si atom. There are a spread of Pr–Fe bond distances ranging from 3.03–3.36 Å. The Pr–Si bond length is 3.13 Å. There are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Pr, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.73 Å. There are a spread of Fe–Si bond distances ranging from 2.44–2.85 Å. In the second Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.73 Å. There are one shorter (2.74 Å) and one longer (2.75 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.73 Å. Both Fe–Si bond lengths are 2.75 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Pr, seven Fe, and three Si atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. There are a spread of Fe–Si bond distances ranging from 2.44–2.85 Å. In the fifth Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. Both Fe–Si bond lengths are 2.70 Å. In the sixth Fe site, Fe is bonded to two Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.72 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Fe–Si bond lengths. In the seventh Fe site, Fe is bonded to three Pr, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr3Fe7Si2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.55 Å. There are one shorter (2.43 Å) and one longer (2.62 Å) Fe–Si bond lengths. In the eighth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.52 Å. The Fe–Si bond length is 2.59 Å. In the ninth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.46 Å. The Fe–Si bond length is 2.59 Å. In the tenth Fe site, Fe is bonded to three Pr, seven Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr3Fe7Si2 cuboctahedra. There are one shorter (2.44 Å) and one longer (2.51 Å) Fe–Fe bond lengths. There are one shorter (2.42 Å) and one longer (2.63 Å) Fe–Si bond lengths. In the eleventh Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.44 Å. The Fe–Si bond length is 2.62 Å. In the twelfth Fe site, Fe is bonded to three Pr, eight Fe, and one Si atom to form a mixture of face, edge, and corner-sharing FePr3Fe8Si cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. The Fe–Si bond length is 2.53 Å. In the thirteenth Fe site, Fe is bonded to two Pr, eight Fe, and two Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.59 Å) Fe–Si bond lengths. In the fourteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.54 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.59 Å. In the sixteenth Fe site, Fe is bonded to two equivalent Pr, eight Fe, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe8Si2 cuboctahedra. Both Fe–Si bond lengths are 2.61 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Pr, eight Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.74 Å. In the second Si site, Si is bonded in a 11-coordinate geometry to one Pr, eleven Fe, and two Si atoms. The Si–Si bond length is 2.51 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to one Pr, twelve Fe, and one Si atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗