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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrAlGe by Materials Project

PrAlGe crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Al and six equivalent Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.29 Å) Pr–Al bond lengths. All Pr–Ge bond lengths are 3.28 Å. In the second Pr site, Pr is bonded to six Al and six equivalent Ge atoms to form a mixture of edge and face-sharing PrAl6Ge6 cuboctahedra. There are two shorter (3.27 Å) and four longer (3.29 Å) Pr–Al bond lengths. All Pr–Ge bond lengths are 3.28 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three equivalent Ge atoms. Both Al–Pr bond lengths are 3.27 Å. There are one shorter (2.46 Å) and two longer (2.48 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three equivalent Ge atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Al–Ge bond lengths. In the third Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three equivalent Ge atoms. All Al–Pr bond lengths are 3.29 Å. There are one shorter (2.46 Å) and two longer (2.48 Å) Al–Ge bond lengths. In the fourth Al site, Al is bonded in a distorted trigonal planar geometry to six Pr and three equivalent Ge atoms. There are two shorter (3.27 Å) and four longer (3.29 Å) Al–Pr bond lengths. There are one shorter (2.46 Å) and two longer (2.48 Å) Al–Ge bond lengths. Ge is bonded in a distorted trigonal planar geometry to six Pr and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2AlGe6 by Materials Project

Pr2AlGe6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to two equivalent Al and ten Ge atoms. There are one shorter (3.39 Å) and one longer (3.41 Å) Pr–Al bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.16–3.41 Å. Al is bonded in a 5-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.56–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six equivalent Pr, one Al, and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Pr and two Ge atoms. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Pr, one Al, and three Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Pr, one Al, and three Ge atoms. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Pr, one Al, and three Ge atoms. The Ge–Ge bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al3Ge4 by Materials Project

Pr2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to two equivalent Al and eight Ge atoms. Both Pr–Al bond lengths are 3.27 Å. There are a spread of Pr–Ge bond distances ranging from 3.14–3.26 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are four shorter (2.63 Å) and two longer (2.83 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to two equivalent Pr and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.55–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Pr and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al3Ge by Materials Project

Pr2Al3Ge is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to ten Al and two equivalent Ge atoms to form a mixture of face and edge-sharing PrAl10Ge2 cuboctahedra. There are four shorter (3.32 Å) and six longer (3.33 Å) Pr–Al bond lengths. Both Pr–Ge bond lengths are 3.32 Å. In the second Pr site, Pr is bonded to eight Al and four equivalent Ge atoms to form a mixture of face and edge-sharing PrAl8Ge4 cuboctahedra. There are two shorter (3.31 Å) and six longer (3.32 Å) Pr–Al bond lengths. All Pr–Ge bond lengths are 3.31 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Pr and three Al atoms. All Al–Al bond lengths are 2.52 Å. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to six Pr, one Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.52 Å. In the third Al site, Al is bonded in a distorted single-bond geometry to six Pr, two equivalent Al, and one Ge atom. The Al–Ge bond length is 2.50 Å. Ge is bonded in a distorted trigonal planar geometry to six Pr and three Al atoms.

36 MATERIALS SCIENCE↗