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DOE OSTI2020

Materials Data on PrIn2Ir by Materials Project

PrIrIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to three equivalent Ir and ten equivalent In atoms. There are one shorter (3.05 Å) and two longer (3.12 Å) Pr–Ir bond lengths. There are a spread of Pr–In bond distances ranging from 3.38–3.54 Å. Ir is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.85 Å) Ir–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Pr and three equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(GeIr)3 by Materials Project

Pr2(IrGe)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Pr2(IrGe)3 ribbon oriented in the (0, 0, 1) direction. Pr is bonded in a linear geometry to one Ir and one Ge atom. The Pr–Ir bond length is 2.32 Å. The Pr–Ge bond length is 2.84 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a linear geometry to one Pr and one Ge atom. The Ir–Ge bond length is 2.31 Å. In the second Ir site, Ir is bonded in a linear geometry to two equivalent Ge atoms. Both Ir–Ge bond lengths are 2.32 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a linear geometry to one Pr and one Ir atom. In the second Ge site, Ge is bonded in a linear geometry to two equivalent Ir atoms.

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DOE OSTI2020

Materials Data on Pr3Ge13Ir4 by Materials Project

Pr3Ir4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to four equivalent Ir and twelve equivalent Ge atoms. All Pr–Ir bond lengths are 3.24 Å. There are eight shorter (3.20 Å) and four longer (3.29 Å) Pr–Ge bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ge atoms. All Ir–Ge bond lengths are 2.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Pr, two equivalent Ir, and two Ge atoms. There are one shorter (2.66 Å) and one longer (3.08 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ni3Bi4 by Materials Project

Pr3Ni3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ni and eight equivalent Bi atoms. All Pr–Ni bond lengths are 3.03 Å. There are four shorter (3.38 Å) and four longer (3.49 Å) Pr–Bi bond lengths. Ni is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.75 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr9(Ge3O13)2 by Materials Project

NaPr9(Ge3O13)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.49 Å) and three longer (2.66 Å) Na–O bond lengths. There are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.85 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.86 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.93 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent PrO7 pentagonal bipyramids, corners with four GeO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.34–2.71 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.85 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids and an edgeedge with one PrO7 pentagonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.74–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent PrO7 pentagonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.78 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Pr3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(GaNi3)2 by Materials Project

Pr3(Ni3Ga)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Ga atoms. There are four shorter (2.84 Å) and four longer (3.09 Å) Pr–Ni bond lengths. All Pr–Ga bond lengths are 3.22 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Pr, six equivalent Ni, and two equivalent Ga atoms. There are four shorter (2.62 Å) and two longer (2.96 Å) Ni–Ni bond lengths. Both Ni–Ga bond lengths are 2.53 Å. Ga is bonded to six equivalent Pr and six equivalent Ni atoms to form a mixture of face and corner-sharing GaPr6Ni6 cuboctahedra.

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Materials Data on CePrFe4 by Materials Project

PrCeFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Fe atoms. All Pr–Ce bond lengths are 3.20 Å. All Pr–Fe bond lengths are 3.07 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Fe atoms. All Ce–Fe bond lengths are 3.07 Å. Fe is bonded to three equivalent Pr, three equivalent Ce, and six equivalent Fe atoms to form a mixture of edge, face, and corner-sharing FeCe3Pr3Fe6 cuboctahedra. There are three shorter (2.61 Å) and three longer (2.63 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PrGe by Materials Project

Li2PrGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to four equivalent Pr and three equivalent Ge atoms. There are a spread of Li–Pr bond distances ranging from 3.03–3.11 Å. All Li–Ge bond lengths are 2.61 Å. Pr is bonded in a 8-coordinate geometry to eight equivalent Li and six equivalent Ge atoms. All Pr–Ge bond lengths are 3.50 Å. Ge is bonded in a distorted hexagonal planar geometry to six equivalent Li and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ge13Ru4 by Materials Project

Pr3Ru4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Pr–Ru bond lengths are 3.24 Å. There are eight shorter (3.25 Å) and four longer (3.27 Å) Pr–Ge bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Pr, two equivalent Ru, and one Ge atom. The Ge–Ge bond length is 3.03 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr12Co6Pb by Materials Project

Pr12Co6Pb crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to three equivalent Co and one Pb atom. There are one shorter (2.83 Å) and two longer (2.97 Å) Pr–Co bond lengths. The Pr–Pb bond length is 3.70 Å. Co is bonded in a 7-coordinate geometry to six equivalent Pr and one Co atom. The Co–Co bond length is 2.26 Å. Pb is bonded in a cuboctahedral geometry to twelve equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgCu2 by Materials Project

MgPr2Cu2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Mg is bonded to eight equivalent Pr and four equivalent Cu atoms to form a mixture of distorted corner and face-sharing MgPr8Cu4 cuboctahedra. All Mg–Pr bond lengths are 3.48 Å. All Mg–Cu bond lengths are 3.17 Å. Pr is bonded in a 6-coordinate geometry to four equivalent Mg and six equivalent Cu atoms. There are two shorter (2.99 Å) and four longer (3.05 Å) Pr–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to two equivalent Mg, six equivalent Pr, and one Cu atom. The Cu–Cu bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PrGa by Materials Project

Li2PrGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Ga atoms. All Li–Pr bond lengths are 2.95 Å. All Li–Ga bond lengths are 2.95 Å. Pr is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Ga atoms. All Pr–Ga bond lengths are 3.41 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Li and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Nb(ClO2)3 by Materials Project

Pr3Nb(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Pr+3.33+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.67 Å. There are a spread of Pr–Cl bond distances ranging from 3.02–3.09 Å. Nb5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Nb–O bond lengths are 2.01 Å. O2- is bonded to three equivalent Pr+3.33+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OPr3Nb tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four equivalent Pr+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2CuS2O by Materials Project

Pr2CuS2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Pr2CuS2O ribbon oriented in the (0, 0, 1) direction. Pr is bonded in a distorted linear geometry to one S and one O atom. The Pr–S bond length is 2.74 Å. The Pr–O bond length is 2.16 Å. Cu is bonded in a linear geometry to two equivalent S atoms. Both Cu–S bond lengths are 2.08 Å. S is bonded in a linear geometry to one Pr and one Cu atom. O is bonded in a linear geometry to two equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Pd4 by Materials Project

Pd4Pr3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Pr–Pd bond distances ranging from 2.96–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Pr atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Pr atoms. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven equivalent Pr and three equivalent Pd atoms. There are one shorter (2.97 Å) and two longer (3.07 Å) Pd–Pd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2InNi2 by Materials Project

Pr2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.94 Å) and four longer (2.97 Å) Pr–Ni bond lengths. All Pr–In bond lengths are 3.40 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Pr, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.52 Å. Both Ni–In bond lengths are 3.06 Å. In is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of face and corner-sharing InPr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ni2Sn by Materials Project

Pr2Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (3.03 Å) and four longer (3.07 Å) Pr–Ni bond lengths. All Pr–Sn bond lengths are 3.36 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Pr, one Ni, and two equivalent Sn atoms. The Ni–Ni bond length is 2.47 Å. Both Ni–Sn bond lengths are 2.75 Å. Sn is bonded to eight equivalent Pr and four equivalent Ni atoms to form a mixture of edge and face-sharing SnPr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGaNi by Materials Project

PrNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ga atoms. There are a spread of Pr–Ni bond distances ranging from 2.93–3.34 Å. There are a spread of Pr–Ga bond distances ranging from 3.07–3.23 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.54–2.71 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ni atoms.

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