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DOE OSTI2020

Materials Data on PrCoGe by Materials Project

PrCoGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to four equivalent Co and five equivalent Ge atoms. All Pr–Co bond lengths are 3.01 Å. There are four shorter (3.08 Å) and one longer (3.54 Å) Pr–Ge bond lengths. Co is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Ge atoms. All Co–Ge bond lengths are 2.43 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr10(B3C4)3 by Materials Project

Pr10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.73–2.96 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.64–3.06 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.65–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.58–3.00 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.63–2.97 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the third B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four Pr3+ and two C+3.75- atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded to five Pr3+ and one B+1.67+ atom to form a mixture of distorted corner and edge-sharing CPr5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the third C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five Pr3+ and two B+1.67+ atoms. In the fourth C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four Pr3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five Pr3+ and one C+3.75- atom to form a mixture of corner and edge-sharing CPr5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five Pr3+, one B+1.67+, and one C+3.75- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Co2I by Materials Project

Pr2Co2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six equivalent Co and three equivalent I atoms. There are three shorter (2.98 Å) and three longer (3.00 Å) Pr–Co bond lengths. All Pr–I bond lengths are 3.48 Å. Co is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Co atoms. All Co–Co bond lengths are 2.33 Å. I is bonded in a 6-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2B3Cl by Materials Project

Pr2B3Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six equivalent B and three equivalent Cl atoms. All Pr–B bond lengths are 2.80 Å. All Pr–Cl bond lengths are 3.09 Å. B is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent B atoms. There is two shorter (1.79 Å) and two longer (1.80 Å) B–B bond length. Cl is bonded in a 6-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2CBr by Materials Project

Pr2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to three equivalent C and three equivalent Br atoms to form a mixture of distorted face, edge, and corner-sharing PrC3Br3 octahedra. The corner-sharing octahedra tilt angles range from 0–40°. All Pr–C bond lengths are 2.62 Å. All Pr–Br bond lengths are 3.25 Å. C is bonded to six equivalent Pr atoms to form edge-sharing CPr6 octahedra. Br is bonded in a 6-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ni2I by Materials Project

Pr2INi2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six equivalent Ni and three equivalent I atoms. There are three shorter (2.99 Å) and three longer (3.01 Å) Pr–Ni bond lengths. All Pr–I bond lengths are 3.46 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.36 Å. I is bonded in a 6-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Sc3Si4 by Materials Project

Pr2Sc3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr+3.50+ is bonded to seven Si4- atoms to form distorted PrSi7 pentagonal bipyramids that share corners with four equivalent ScSi6 octahedra, corners with six equivalent PrSi7 pentagonal bipyramids, corners with five equivalent ScSi6 pentagonal pyramids, edges with two equivalent PrSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent PrSi7 pentagonal bipyramids, and faces with three equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Pr–Si bond distances ranging from 3.02–3.42 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with three equivalent ScSi6 octahedra, corners with five equivalent PrSi7 pentagonal bipyramids, corners with four equivalent ScSi6 pentagonal pyramids, edges with three equivalent PrSi7 pentagonal bipyramids, edges with three equivalent ScSi6 pentagonal pyramids, faces with two equivalent ScSi6 octahedra, faces with three equivalent PrSi7 pentagonal bipyramids, and a faceface with one ScSi6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sc–Si bond distances ranging from 2.77–2.86 Å. In the second Sc3+ site, Sc3+ is bonded to six Si4- atoms to form ScSi6 octahedra that share corners with four equivalent ScSi6 octahedra, corners with eight equivalent PrSi7 pentagonal bipyramids, corners with six equivalent ScSi6 pentagonal pyramids, faces with four equivalent PrSi7 pentagonal bipyramids, and faces with four equivalent ScSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sc–Si bond distances ranging from 2.86–3.03 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pr+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.59 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Pr+3.50+, six Sc3+, and one Si4- atom. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pr+3.50+, four Sc3+, and one Si4- atom. The Si–Si bond length is 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAlPt by Materials Project

PrPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Pr–Pt bond distances ranging from 2.97–3.25 Å. There are a spread of Pr–Al bond distances ranging from 3.16–3.39 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.63–2.74 Å. Al is bonded in a 4-coordinate geometry to six equivalent Pr and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrInAg2 by Materials Project

PrInAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Ag and six equivalent In atoms. All Pr–Ag bond lengths are 3.11 Å. All Pr–In bond lengths are 3.59 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent In atoms. All Ag–In bond lengths are 3.11 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Pr and eight equivalent Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Pt4 by Materials Project

Pr3Pt4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Pr–Pt bond distances ranging from 2.95–3.42 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Pr atoms. In the second Pt site, Pt is bonded in a 10-coordinate geometry to seven equivalent Pr and three equivalent Pt atoms. There are one shorter (2.95 Å) and two longer (3.05 Å) Pt–Pt bond lengths. In the third Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGaCo by Materials Project

PrCoGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Co and six equivalent Ga atoms. There are a spread of Pr–Co bond distances ranging from 2.70–3.11 Å. There are a spread of Pr–Ga bond distances ranging from 3.14–3.36 Å. Co is bonded in a 9-coordinate geometry to four equivalent Pr, two equivalent Co, and three equivalent Ga atoms. Both Co–Co bond lengths are 2.52 Å. There are one shorter (2.39 Å) and two longer (2.43 Å) Co–Ga bond lengths. Ga is bonded in a 6-coordinate geometry to six equivalent Pr and three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3PtI3 by Materials Project

Pr3PtI3 is Ilmenite-like structured and crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Pt and four equivalent I atoms to form a mixture of distorted corner and edge-sharing PrPt2I4 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. Both Pr–Pt bond lengths are 2.92 Å. There are two shorter (3.30 Å) and two longer (3.44 Å) Pr–I bond lengths. Pt is bonded to six equivalent Pr atoms to form edge-sharing PtPr6 octahedra. I is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Pd2Pb by Materials Project

Pr2Pd2Pb crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six equivalent Pd and four equivalent Pb atoms. There are two shorter (2.99 Å) and four longer (3.11 Å) Pr–Pd bond lengths. All Pr–Pb bond lengths are 3.54 Å. Pd is bonded in a 6-coordinate geometry to six equivalent Pr, one Pd, and two equivalent Pb atoms. The Pd–Pd bond length is 2.81 Å. Both Pd–Pb bond lengths are 3.22 Å. Pb is bonded to eight equivalent Pr and four equivalent Pd atoms to form a mixture of face and corner-sharing PbPr8Pd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr2Cl6 by Materials Project

NaPr2Cl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six Cl atoms. There are four shorter (2.94 Å) and two longer (2.95 Å) Na–Cl bond lengths. Pr is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of Pr–Cl bond distances ranging from 2.94–3.11 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of corner and edge-sharing ClNaPr3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of corner and edge-sharing ClNaPr3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three equivalent Pr atoms to form a mixture of corner and edge-sharing ClNaPr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sn13Rh4 by Materials Project

Pr3Rh4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Rh and twelve equivalent Sn atoms. All Pr–Rh bond lengths are 3.48 Å. All Pr–Sn bond lengths are 3.46 Å. Rh is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Rh, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePrO2 by Materials Project

PrCeO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent CeO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.52 Å) and two longer (2.54 Å) Pr–O bond lengths. Ce is bonded to six O atoms to form CeO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent CeO6 octahedra, edges with four equivalent CeO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.50 Å) and four longer (2.52 Å) Ce–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of corner and edge-sharing OCe3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O site, O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of corner and edge-sharing OCe3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O site, O is bonded to three equivalent Pr and three equivalent Ce atoms to form a mixture of corner and edge-sharing OCe3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.50 Å) and two longer (2.52 Å) O–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2AgRu by Materials Project

Pr2RuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Ag atoms. All Pr–Ru bond lengths are 3.16 Å. All Pr–Ag bond lengths are 3.16 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2IrPd by Materials Project

Pr2IrPd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ir and four equivalent Pd atoms. All Pr–Ir bond lengths are 3.12 Å. All Pr–Pd bond lengths are 3.12 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Pd is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗