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DOE OSTI2020

Materials Data on Pr3Sm by Materials Project

SmPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve Pr atoms to form SmPr12 cuboctahedra that share corners with four equivalent SmPr12 cuboctahedra, corners with eight equivalent PrPr8Sm4 cuboctahedra, edges with eight equivalent SmPr12 cuboctahedra, edges with sixteen equivalent PrPr8Sm4 cuboctahedra, faces with four equivalent SmPr12 cuboctahedra, and faces with fourteen PrPr8Sm4 cuboctahedra. There are four shorter (3.69 Å) and eight longer (3.70 Å) Sm–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Sm and eight Pr atoms to form PrPr8Sm4 cuboctahedra that share corners with twelve equivalent PrPr8Sm4 cuboctahedra, edges with eight equivalent SmPr12 cuboctahedra, edges with sixteen PrPr8Sm4 cuboctahedra, faces with four equivalent SmPr12 cuboctahedra, and faces with fourteen PrPr8Sm4 cuboctahedra. There are four shorter (3.69 Å) and four longer (3.70 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Sm and eight equivalent Pr atoms to form PrPr8Sm4 cuboctahedra that share corners with four equivalent PrPr8Sm4 cuboctahedra, corners with eight equivalent SmPr12 cuboctahedra, edges with twenty-four PrPr8Sm4 cuboctahedra, faces with six equivalent SmPr12 cuboctahedra, and faces with twelve PrPr8Sm4 cuboctahedra.

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Materials Data on Pr3Dy by Materials Project

DyPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve Pr atoms to form DyPr12 cuboctahedra that share corners with four equivalent DyPr12 cuboctahedra, corners with eight equivalent PrPr8Dy4 cuboctahedra, edges with eight equivalent DyPr12 cuboctahedra, edges with sixteen equivalent PrPr8Dy4 cuboctahedra, faces with four equivalent DyPr12 cuboctahedra, and faces with fourteen PrPr8Dy4 cuboctahedra. There are four shorter (3.67 Å) and eight longer (3.68 Å) Dy–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Dy and eight Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with twelve equivalent PrPr8Dy4 cuboctahedra, edges with eight equivalent DyPr12 cuboctahedra, edges with sixteen PrPr8Dy4 cuboctahedra, faces with four equivalent DyPr12 cuboctahedra, and faces with fourteen PrPr8Dy4 cuboctahedra. There are four shorter (3.67 Å) and four longer (3.68 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Dy and eight equivalent Pr atoms to form PrPr8Dy4 cuboctahedra that share corners with four equivalent PrPr8Dy4 cuboctahedra, corners with eight equivalent DyPr12 cuboctahedra, edges with twenty-four PrPr8Dy4 cuboctahedra, faces with six equivalent DyPr12 cuboctahedra, and faces with twelve PrPr8Dy4 cuboctahedra.

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Materials Data on Pr9Ga4 by Materials Project

Pr9Ga4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a square co-planar geometry to four equivalent Ga atoms. All Pr–Ga bond lengths are 3.16 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to four equivalent Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.07–3.60 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to five equivalent Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.12–3.82 Å. Ga is bonded in a 10-coordinate geometry to ten Pr atoms.

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Materials Data on Pr3(P3Pd10)2 by Materials Project

Pr3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to sixteen Pd atoms to form distorted PrPd16 tetrahedra that share edges with six equivalent PrPd16 tetrahedra and faces with four equivalent PrP6Pd12 cuboctahedra. There are four shorter (2.94 Å) and twelve longer (3.38 Å) Pr–Pd bond lengths. In the second Pr site, Pr is bonded to twelve equivalent Pd and six equivalent P atoms to form distorted face-sharing PrP6Pd12 cuboctahedra. All Pr–Pd bond lengths are 3.05 Å. All Pr–P bond lengths are 3.25 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Pr and three equivalent P atoms. All Pd–P bond lengths are 2.52 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Pr, one Pd, and two equivalent P atoms. The Pd–Pd bond length is 2.67 Å. Both Pd–P bond lengths are 2.42 Å. P is bonded in a 9-coordinate geometry to one Pr and eight Pd atoms.

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Materials Data on Pr3Al11 by Materials Project

Al11Pr3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to sixteen Al atoms to form distorted PrAl16 cuboctahedra that share corners with four equivalent AlPr4Al8 cuboctahedra, faces with two equivalent PrAl16 cuboctahedra, and faces with six AlPr4Al8 cuboctahedra. There are a spread of Pr–Al bond distances ranging from 3.30–3.61 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.22–3.64 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Pr and eight Al atoms to form distorted AlPr4Al8 cuboctahedra that share corners with four equivalent PrAl16 cuboctahedra, faces with two equivalent PrAl16 cuboctahedra, and faces with six AlPr4Al8 cuboctahedra. There are four shorter (2.90 Å) and four longer (3.09 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four Pr and eight Al atoms to form distorted AlPr4Al8 cuboctahedra that share corners with four equivalent AlPr4Al8 cuboctahedra, an edgeedge with one AlPr4Al8 cuboctahedra, faces with two equivalent PrAl16 cuboctahedra, and faces with five AlPr4Al8 cuboctahedra. There are two shorter (2.66 Å) and four longer (2.83 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 9-coordinate geometry to four Pr and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.64–2.75 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to four Pr and six Al atoms.

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Materials Data on Pr3(MnSn)4 by Materials Project

Pr3(MnSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Sn atoms to form edge-sharing PrSn6 octahedra. There are four shorter (3.23 Å) and two longer (3.29 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Mn and six Sn atoms. There are two shorter (3.35 Å) and four longer (3.36 Å) Pr–Mn bond lengths. There are two shorter (3.33 Å) and four longer (3.37 Å) Pr–Sn bond lengths. Mn is bonded in a 4-coordinate geometry to three equivalent Pr and four Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.76–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Pr and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Mn, and one Sn atom. The Sn–Sn bond length is 2.96 Å.

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Materials Data on PrC2ClO7 by Materials Project

PrC2O7Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two PrC2O7Cl sheets oriented in the (0, 1, 0) direction. Pr is bonded in a 9-coordinate geometry to eight O and one Cl atom. There are a spread of Pr–O bond distances ranging from 2.35–2.93 Å. The Pr–Cl bond length is 2.81 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Pr atom. In the second O site, O is bonded in a single-bond geometry to one Pr atom. In the third O site, O is bonded in a single-bond geometry to one Pr atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Pr and one C atom. In the fifth O site, O is bonded in a single-bond geometry to one Pr and one C atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one C atom. In the seventh O site, O is bonded in a single-bond geometry to one Pr and one C atom. Cl is bonded in a distorted single-bond geometry to one Pr atom.

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Materials Data on Pr2BiN by Materials Project

Pr2BiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Bi and four equivalent N atoms to form a mixture of distorted edge and face-sharing PrBi4N4 trigonal pyramids. All Pr–Bi bond lengths are 3.76 Å. All Pr–N bond lengths are 2.52 Å. In the second Pr site, Pr is bonded in a distorted single-bond geometry to five equivalent Bi and one N atom. There are four shorter (3.39 Å) and one longer (3.51 Å) Pr–Bi bond lengths. The Pr–N bond length is 2.30 Å. Bi is bonded to nine Pr atoms to form distorted BiPr9 square pyramids that share corners with four equivalent BiPr9 square pyramids, corners with five equivalent NPr5 trigonal bipyramids, edges with eight equivalent BiPr9 square pyramids, faces with four equivalent BiPr9 square pyramids, and faces with five equivalent NPr5 trigonal bipyramids. N is bonded to five Pr atoms to form distorted NPr5 trigonal bipyramids that share corners with five equivalent BiPr9 square pyramids, corners with four equivalent NPr5 trigonal bipyramids, edges with four equivalent NPr5 trigonal bipyramids, and faces with five equivalent BiPr9 square pyramids.

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Materials Data on PrNiAs by Materials Project

PrNiAs is hexagonal omega structure-derived structured and 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 to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing PrNi6As6 cuboctahedra. All Pr–Ni bond lengths are 3.14 Å. All Pr–As bond lengths are 3.15 Å. In the second Pr site, Pr is bonded to six equivalent Ni and six equivalent As atoms to form a mixture of edge and face-sharing PrNi6As6 cuboctahedra. All Pr–Ni bond lengths are 3.16 Å. All Pr–As bond lengths are 3.14 Å. Ni is bonded in a 3-coordinate geometry to six Pr and three equivalent As atoms. All Ni–As bond lengths are 2.39 Å. As is bonded in a 3-coordinate geometry to six Pr and three equivalent Ni atoms.

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Materials Data on PrZnGe by Materials Project

PrZnGe 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 to six equivalent Zn and six equivalent Ge atoms to form a mixture of face and edge-sharing PrZn6Ge6 cuboctahedra. All Pr–Zn bond lengths are 3.13 Å. All Pr–Ge bond lengths are 3.34 Å. In the second Pr site, Pr is bonded to six equivalent Zn and six equivalent Ge atoms to form a mixture of distorted face and edge-sharing PrZn6Ge6 cuboctahedra. All Pr–Zn bond lengths are 3.40 Å. All Pr–Ge bond lengths are 3.19 Å. Zn is bonded in a 3-coordinate geometry to six Pr and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.51 Å. Ge is bonded in a 3-coordinate geometry to six Pr and three equivalent Zn atoms.

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Materials Data on NaPr(SeO5)2 by Materials Project

NaPr(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Pr, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Pr, and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Pr atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Pr, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Pr, and one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Pr atom.

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Materials Data on Pr3Pt2 by Materials Project

Pr3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in an octahedral geometry to six equivalent Pt atoms. All Pr–Pt bond lengths are 3.12 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (3.01 Å) and three longer (3.19 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Pr–Pt bond distances ranging from 2.99–3.45 Å. Pt is bonded in a 9-coordinate geometry to eight Pr and one Pt atom. The Pt–Pt bond length is 3.02 Å.

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Materials Data on AcPr3 by Materials Project

AcPr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ac is bonded to twelve Pr atoms to form AcPr12 cuboctahedra that share corners with four equivalent AcPr12 cuboctahedra, corners with eight equivalent PrAc4Pr8 cuboctahedra, edges with eight equivalent AcPr12 cuboctahedra, edges with sixteen equivalent PrAc4Pr8 cuboctahedra, faces with four equivalent AcPr12 cuboctahedra, and faces with fourteen PrAc4Pr8 cuboctahedra. There are four shorter (3.77 Å) and eight longer (3.78 Å) Ac–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Ac and eight Pr atoms to form PrAc4Pr8 cuboctahedra that share corners with twelve equivalent PrAc4Pr8 cuboctahedra, edges with eight equivalent AcPr12 cuboctahedra, edges with sixteen PrAc4Pr8 cuboctahedra, faces with four equivalent AcPr12 cuboctahedra, and faces with fourteen PrAc4Pr8 cuboctahedra. There are four shorter (3.77 Å) and four longer (3.78 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Ac and eight equivalent Pr atoms to form PrAc4Pr8 cuboctahedra that share corners with four equivalent PrAc4Pr8 cuboctahedra, corners with eight equivalent AcPr12 cuboctahedra, edges with twenty-four PrAc4Pr8 cuboctahedra, faces with six equivalent AcPr12 cuboctahedra, and faces with twelve PrAc4Pr8 cuboctahedra.

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Materials Data on Pr2Bi by Materials Project

Pr2Bi crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Bi atoms. All Pr–Pr bond lengths are 3.30 Å. All Pr–Bi bond lengths are 3.45 Å. In the second Pr site, Pr is bonded to five equivalent Bi atoms to form a mixture of distorted corner and edge-sharing PrBi5 square pyramids. There are one shorter (3.34 Å) and four longer (3.38 Å) Pr–Bi bond lengths. Bi is bonded in a 9-coordinate geometry to nine Pr atoms.

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Materials Data on Pr3Er by Materials Project

ErPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded to twelve Pr atoms to form ErPr12 cuboctahedra that share corners with four equivalent ErPr12 cuboctahedra, corners with eight equivalent PrPr8Er4 cuboctahedra, edges with eight equivalent ErPr12 cuboctahedra, edges with sixteen equivalent PrPr8Er4 cuboctahedra, faces with four equivalent ErPr12 cuboctahedra, and faces with fourteen PrPr8Er4 cuboctahedra. There are four shorter (3.66 Å) and eight longer (3.68 Å) Er–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Er and eight Pr atoms to form PrPr8Er4 cuboctahedra that share corners with twelve equivalent PrPr8Er4 cuboctahedra, edges with eight equivalent ErPr12 cuboctahedra, edges with sixteen PrPr8Er4 cuboctahedra, faces with four equivalent ErPr12 cuboctahedra, and faces with fourteen PrPr8Er4 cuboctahedra. There are four shorter (3.66 Å) and four longer (3.68 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded to four equivalent Er and eight equivalent Pr atoms to form PrPr8Er4 cuboctahedra that share corners with four equivalent PrPr8Er4 cuboctahedra, corners with eight equivalent ErPr12 cuboctahedra, edges with twenty-four PrPr8Er4 cuboctahedra, faces with six equivalent ErPr12 cuboctahedra, and faces with twelve PrPr8Er4 cuboctahedra.

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Materials Data on Pr5Si3O13 by Materials Project

Pr5Si3O13 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.89 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.31–2.73 Å. Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Pr and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Pr atoms. In the third O site, O is bonded in a 1-coordinate geometry to three Pr and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Pr and one Si atom.

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Materials Data on Pr3Nd by Materials Project

NdPr3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded to twelve Pr atoms to form NdPr12 cuboctahedra that share corners with four equivalent NdPr12 cuboctahedra, corners with eight equivalent PrPr8Nd4 cuboctahedra, edges with eight equivalent NdPr12 cuboctahedra, edges with sixteen equivalent PrPr8Nd4 cuboctahedra, faces with four equivalent NdPr12 cuboctahedra, and faces with fourteen PrPr8Nd4 cuboctahedra. All Nd–Pr bond lengths are 3.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Nd and eight Pr atoms to form PrPr8Nd4 cuboctahedra that share corners with twelve equivalent PrPr8Nd4 cuboctahedra, edges with eight equivalent NdPr12 cuboctahedra, edges with sixteen PrPr8Nd4 cuboctahedra, faces with four equivalent NdPr12 cuboctahedra, and faces with fourteen PrPr8Nd4 cuboctahedra. All Pr–Pr bond lengths are 3.72 Å. In the second Pr site, Pr is bonded to four equivalent Nd and eight equivalent Pr atoms to form PrPr8Nd4 cuboctahedra that share corners with four equivalent PrPr8Nd4 cuboctahedra, corners with eight equivalent NdPr12 cuboctahedra, edges with twenty-four PrPr8Nd4 cuboctahedra, faces with six equivalent NdPr12 cuboctahedra, and faces with twelve PrPr8Nd4 cuboctahedra.

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Materials Data on PrRe3O16 by Materials Project

PrRe3O16 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PrRe3O16 sheet oriented in the (1, 0, 0) direction. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.96 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.73–1.79 Å. In the second Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.72–1.77 Å. In the third Re site, Re is bonded in a tetrahedral geometry to four O atoms. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the second O site, O is bonded in a distorted linear geometry to one Pr and one Re atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Re atom. In the eighth O site, O is bonded in a single-bond geometry to one Pr atom. In the ninth O site, O is bonded in a single-bond geometry to one Re atom. In the tenth O site, O is bonded in a single-bond geometry to one Re atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Re atom. In the twelfth O site, O is bonded in a single-bond geometry to one Re atom. In the thirteenth O site, O is bonded in a distorted linear geometry to one Pr and one Re atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Re atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Re atom.

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