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DOE OSTI2020

Materials Data on PrGePd by Materials Project

PrPdGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.10–3.23 Å. There are a spread of Pr–Ge bond distances ranging from 3.20–3.37 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.26–3.34 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.21 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and six Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.07–3.28 Å. There are a spread of Pr–Ge bond distances ranging from 3.16–3.36 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Pr, one Pd, and three Ge atoms. The Pd–Pd bond length is 3.20 Å. All Pd–Ge bond lengths are 2.61 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pr, one Pd, and three equivalent Ge atoms. There are two shorter (2.61 Å) and one longer (2.67 Å) Pd–Ge bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to six Pr and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.63–3.02 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Pr and four Pd atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.83 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three Pd, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Se3O4 by Materials Project

Pr4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.35 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. All Pr–Se bond lengths are 3.20 Å. There are two shorter (2.38 Å) and two longer (2.41 Å) Pr–O bond lengths. In the third Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four O2- atoms. Both Pr–Se bond lengths are 3.19 Å. There are two shorter (2.34 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr+3.50+ and one Se2- atom. The Se–Se bond length is 2.54 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.50+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Pr8Ga3Co by Materials Project

Pr8CoGa3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to one Co and four equivalent Ga atoms. The Pr–Co bond length is 3.02 Å. There are a spread of Pr–Ga bond distances ranging from 3.08–3.80 Å. In the second Pr site, Pr is bonded in a distorted tetrahedral geometry to one Co and three equivalent Ga atoms. The Pr–Co bond length is 2.69 Å. All Pr–Ga bond lengths are 3.26 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to one Co and four equivalent Ga atoms. The Pr–Co bond length is 2.87 Å. There are two shorter (3.28 Å) and two longer (3.91 Å) Pr–Ga bond lengths. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are three shorter (3.47 Å) and three longer (3.51 Å) Pr–Ga bond lengths. Co is bonded in a 7-coordinate geometry to seven Pr atoms. Ga is bonded in a 11-coordinate geometry to eleven Pr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PrNi5Sn by Materials Project

PrNi5Sn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni and two Sn atoms. There are six shorter (2.85 Å) and twelve longer (3.21 Å) Pr–Ni bond lengths. Both Pr–Sn bond lengths are 3.21 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to twelve Ni and six equivalent Sn atoms. There are six shorter (2.97 Å) and six longer (3.21 Å) Pr–Ni bond lengths. All Pr–Sn bond lengths are 3.33 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to three Pr, seven Ni, and two equivalent Sn atoms to form a mixture of face, edge, and corner-sharing NiPr3Ni7Sn2 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.50 Å. Both Ni–Sn bond lengths are 2.72 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three equivalent Pr, three equivalent Ni, and four Sn atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.85 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (2.59 Å) and three longer (2.98 Å) Sn–Ni bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. There are one shorter (3.21 Å) and three longer (3.33 Å) Sn–Pr bond lengths. All Sn–Ni bond lengths are 2.72 Å. In the third Sn site, Sn is bonded in a 1-coordinate geometry to four Pr and ten Ni atoms. All Sn–Pr bond lengths are 3.33 Å. All Sn–Ni bond lengths are 2.72 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Pr2Fe6Co8B by Materials Project

Pr2Fe6Co8B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eight Fe, eight Co, and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.16 Å. There are a spread of Pr–Co bond distances ranging from 3.01–3.25 Å. Both Pr–B bond lengths are 3.23 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to six Fe, ten Co, and one B atom. There are four shorter (3.04 Å) and two longer (3.36 Å) Pr–Fe bond lengths. There are a spread of Pr–Co bond distances ranging from 3.03–3.29 Å. The Pr–B bond length is 2.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Pr, four equivalent Fe, and four equivalent Co atoms to form distorted FePr4Fe4Co4 cuboctahedra that share corners with four equivalent FePr4Fe4Co4 cuboctahedra, corners with eight equivalent CoPr3Fe3Co6 cuboctahedra, and faces with four equivalent CoPr3Fe3Co6 cuboctahedra. All Fe–Fe bond lengths are 2.55 Å. All Fe–Co bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to two equivalent Pr, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.75 Å) Fe–Co bond lengths. Both Fe–B bond lengths are 2.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, one Fe, six Co, and one B atom. There are a spread of Fe–Co bond distances ranging from 2.40–2.73 Å. The Fe–B bond length is 2.10 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two Pr, five Fe, and seven Co atoms. There are a spread of Co–Co bond distances ranging from 2.60–2.73 Å. In the second Co site, Co is bonded to three Pr, three Fe, and six Co atoms to form distorted CoPr3Fe3Co6 cuboctahedra that share corners with four equivalent FePr4Fe4Co4 cuboctahedra, corners with four equivalent CoPr3Fe3Co6 cuboctahedra, an edgeedge with one CoPr3Fe3Co6 cuboctahedra, faces with two equivalent FePr4Fe4Co4 cuboctahedra, and faces with two equivalent CoPr3Fe3Co6 cuboctahedra. There are two shorter (2.36 Å) and one longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to two Pr, four Fe, and six Co atoms. There are two shorter (2.47 Å) and one longer (2.54 Å) Co–Co bond lengths. B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPr3(FeO3)4 by Materials Project

SrPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.08 Å. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.82 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.74 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.70 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr+3.33+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two Pr+3.33+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr+3.33+, and two equivalent Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Pr+3.33+, and two equivalent Fe3+ atoms. In the seventh O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on CaPr3(FeO3)4 by Materials Project

CaPr3(FeO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.79 Å. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.76 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.69 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Fe–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr+3.33+ and two Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr+3.33+, and two Fe3+ atoms. In the fifth O2- site, O2- is bonded to one Ca2+, one Pr+3.33+, and two equivalent Fe3+ atoms to form distorted corner-sharing OCaPrFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+, one Pr+3.33+, and two equivalent Fe3+ atoms to form distorted corner-sharing OCaPrFe2 tetrahedra. In the seventh O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra. In the eighth O2- site, O2- is bonded to two Pr+3.33+ and two equivalent Fe3+ atoms to form distorted corner-sharing OPr2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
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 Pr3RuI3 by Materials Project

Pr3I3Ru crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Ru and four I atoms to form distorted PrRu2I4 octahedra that share corners with four equivalent PrRu3I3 octahedra and edges with eight PrRu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. Both Pr–Ru bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.54 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ru and five I atoms. The Pr–Ru bond length is 2.67 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Ru and three I atoms to form a mixture of distorted edge and corner-sharing PrRu3I3 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are one shorter (2.90 Å) and two longer (2.91 Å) Pr–Ru bond lengths. There are one shorter (3.51 Å) and two longer (3.59 Å) Pr–I bond lengths. Ru is bonded to six Pr atoms to form RuPr6 octahedra that share corners with four equivalent IPr5 square pyramids, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded to five Pr atoms to form distorted IPr5 square pyramids that share corners with four equivalent RuPr6 octahedra, edges with four equivalent RuPr6 octahedra, and edges with four equivalent IPr5 square pyramids. The corner-sharing octahedra tilt angles range from 12–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGePt by Materials Project

PrPtGe crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.03–3.25 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.32 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are two shorter (3.17 Å) and four longer (3.21 Å) Pr–Pt bond lengths. There are two shorter (3.25 Å) and four longer (3.29 Å) Pr–Ge bond lengths. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pt and six Ge atoms. There are four shorter (3.31 Å) and two longer (3.32 Å) Pr–Pt bond lengths. There are four shorter (3.10 Å) and two longer (3.17 Å) Pr–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to six Pr, one Pt, and three Ge atoms. The Pt–Pt bond length is 3.21 Å. There are two shorter (2.60 Å) and one longer (2.63 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to six Pr and four Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.61–2.94 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Pr and four Pt atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Pr, three Pt, and one Ge atom. The Ge–Ge bond length is 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9(SbO)5 by Materials Project

Pr9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.45 Å) and one longer (3.54 Å) Pr–Sb bond lengths. There are a spread of Pr–O bond distances ranging from 2.30–2.57 Å. In the second Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.30 Å) and four longer (3.31 Å) Pr–Sb bond lengths. The Pr–O bond length is 2.46 Å. In the third Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Pr–Sb bond distances ranging from 3.25–3.33 Å. The Pr–O bond length is 2.39 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five Pr atoms to form SbPr5 square pyramids that share corners with four equivalent OPr4 tetrahedra and a cornercorner with one OPr5 trigonal bipyramid. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Pr atoms. There are two inequivalent O sites. In the first O site, O is bonded to five Pr atoms to form distorted OPr5 trigonal bipyramids that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, and edges with four equivalent OPr4 tetrahedra. In the second O site, O is bonded to four Pr atoms to form OPr4 tetrahedra that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, a cornercorner with one OPr5 trigonal bipyramid, an edgeedge with one OPr4 tetrahedra, and an edgeedge with one OPr5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
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Materials Data on Pr3OsI3 by Materials Project

Pr3I3Os crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to two equivalent Os and four I atoms to form distorted PrOs2I4 octahedra that share corners with four equivalent PrOs3I3 octahedra and edges with eight PrOs2I4 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. Both Pr–Os bond lengths are 2.88 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.55 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Os and five I atoms. The Pr–Os bond length is 2.69 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.65 Å. In the third Pr site, Pr is bonded to three equivalent Os and three I atoms to form a mixture of distorted edge and corner-sharing PrOs3I3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Pr–Os bond lengths are 2.92 Å. There are one shorter (3.50 Å) and two longer (3.61 Å) Pr–I bond lengths. Os is bonded to six Pr atoms to form OsPr6 octahedra that share corners with four equivalent IPr5 trigonal bipyramids, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. There are three inequivalent I sites. In the first I site, I is bonded to five Pr atoms to form distorted IPr5 trigonal bipyramids that share corners with four equivalent OsPr6 octahedra, edges with four equivalent OsPr6 octahedra, and edges with four equivalent IPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–13°. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr7Al7Co6 by Materials Project

Pr7Co6Al7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pr–Al bond lengths are 3.18 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to six Co and five Al atoms. There are two shorter (2.97 Å) and four longer (3.07 Å) Pr–Co bond lengths. There are a spread of Pr–Al bond distances ranging from 3.03–3.34 Å. In the third Pr site, Pr is bonded in a 1-coordinate geometry to four Co and six Al atoms. There are a spread of Pr–Co bond distances ranging from 2.65–3.14 Å. There are a spread of Pr–Al bond distances ranging from 3.15–3.39 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to four Pr, one Co, and four Al atoms. The Co–Co bond length is 2.43 Å. There are two shorter (2.50 Å) and two longer (2.68 Å) Co–Al bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to six Pr and three Al atoms. There are two shorter (2.54 Å) and one longer (2.80 Å) Co–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pr and four equivalent Co atoms to form distorted AlPr4Co4 cuboctahedra that share corners with eight equivalent AlPr5Al2Co5 cuboctahedra and faces with two equivalent AlPr4Co4 cuboctahedra. In the second Al site, Al is bonded to five Pr, five Co, and two equivalent Al atoms to form distorted AlPr5Al2Co5 cuboctahedra that share corners with four equivalent AlPr4Co4 cuboctahedra and faces with two equivalent AlPr5Al2Co5 cuboctahedra. Both Al–Al bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 2-coordinate geometry to seven Pr, two equivalent Co, and one Al atom.

36 MATERIALS SCIENCE↗
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Materials Data on Pr4NiI5 by Materials Project

Pr4I5Ni crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ni and five I atoms to form a mixture of distorted edge and corner-sharing PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. The Pr–Ni bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.43 Å. In the second Pr site, Pr is bonded to two equivalent Ni and four I atoms to form a mixture of edge and corner-sharing PrNi2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. Both Pr–Ni bond lengths are 2.84 Å. There are two shorter (3.37 Å) and two longer (3.39 Å) Pr–I bond lengths. In the third Pr site, Pr is bonded to two equivalent Ni and four I atoms to form PrNi2I4 octahedra that share corners with four equivalent PrNi2I4 octahedra and edges with eight PrNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Both Pr–Ni bond lengths are 2.87 Å. There are two shorter (3.30 Å) and two longer (3.40 Å) Pr–I bond lengths. Ni is bonded to six Pr atoms to form edge-sharing NiPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Pr atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3RuCl3 by Materials Project

Pr3RuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to one Ru and six Cl atoms. The Pr–Ru bond length is 3.19 Å. There are a spread of Pr–Cl bond distances ranging from 2.91–3.36 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to three equivalent Ru and four Cl atoms. There are two shorter (2.79 Å) and one longer (3.24 Å) Pr–Ru bond lengths. There are two shorter (3.20 Å) and two longer (3.40 Å) Pr–Cl bond lengths. In the third Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ru and four Cl atoms. Both Pr–Ru bond lengths are 2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.14 Å. Ru is bonded in a 6-coordinate geometry to six Pr atoms. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Pr atoms. In the second Cl site, Cl is bonded to five Pr atoms to form a mixture of distorted corner and edge-sharing ClPr5 trigonal bipyramids. In the third Cl site, Cl is bonded to five Pr atoms to form a mixture of distorted corner and edge-sharing ClPr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4AlCo25 by Materials Project

Pr4Co25Al crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.88–3.21 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.81–3.22 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 1-coordinate geometry to two equivalent Pr, eight Co, and one Al atom. There are a spread of Co–Co bond distances ranging from 2.36–2.72 Å. The Co–Al bond length is 2.41 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.78 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.48 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 3-coordinate geometry to three Pr and eight Co atoms. There are four shorter (2.42 Å) and two longer (2.52 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to one Pr, nine Co, and two equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing CoPrAl2Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.48 Å. Both Co–Al bond lengths are 2.74 Å. In the sixth Co site, Co is bonded to four equivalent Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr4Co8 cuboctahedra, edges with ten CoPr2Al2Co8 cuboctahedra, and faces with fourteen CoPrAl2Co9 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.49 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. All Co–Co bond lengths are 2.51 Å. In the eighth Co site, Co is bonded to eight Co atoms to form distorted CoCo8 cuboctahedra that share corners with sixteen CoPr2Al2Co8 cuboctahedra, edges with two equivalent CoCo8 cuboctahedra, and faces with eight CoPr2Al2Co8 cuboctahedra. All Co–Co bond lengths are 2.35 Å. In the ninth Co site, Co is bonded to two equivalent Pr, eight Co, and two equivalent Al atoms to form CoPr2Al2Co8 cuboctahedra that share corners with nineteen CoPrAl2Co9 cuboctahedra, edges with eight CoPr4Co8 cuboctahedra, and faces with fifteen CoPrAl2Co9 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.51 Å) Co–Co bond lengths. Both Co–Al bond lengths are 3.06 Å. In the tenth Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with eighteen CoPrAl2Co9 cuboctahedra, edges with ten CoPr4Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. There are one shorter (2.43 Å) and one longer (2.47 Å) Co–Co bond lengths. In the eleventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.45 Å. Al is bonded in a 2-coordinate geometry to fourteen Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(Sn5Ir2)2 by Materials Project

Pr5(Ir2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Sn atoms. All Pr–Ir bond lengths are 3.51 Å. There are eight shorter (3.30 Å) and four longer (3.57 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded to four equivalent Ir and eight Sn atoms to form distorted face-sharing PrSn8Ir4 cuboctahedra. All Pr–Ir bond lengths are 3.35 Å. There are a spread of Pr–Sn bond distances ranging from 3.18–3.37 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ir and ten Sn atoms. All Pr–Ir bond lengths are 3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.55–3.62 Å. Ir is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.65–2.75 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 2.79 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Pr, two equivalent Ir, and three Sn atoms. There are one shorter (2.94 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, two equivalent Ir, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4ZrCo25 by Materials Project

Pr4ZrCo25 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.91–3.26 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.20 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.74–3.18 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, one Zr, and eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.87 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Co atoms. There are four shorter (2.44 Å) and two longer (2.48 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Pr, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.62 Å. In the sixth Co site, Co is bonded to four equivalent Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr4Co8 cuboctahedra, edges with ten CoPr2Zr2Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.40 Å. In the ninth Co site, Co is bonded to two equivalent Pr, two equivalent Zr, and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr2Zr2Co8 cuboctahedra. There are one shorter (2.39 Å) and one longer (2.60 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å. In the eleventh Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of corner, edge, and face-sharing CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗