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DOE OSTI2020

Materials Data on PrCdCu by Materials Project

PrCuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Cu and six equivalent Cd atoms. There are four shorter (3.08 Å) and one longer (3.16 Å) Pr–Cu bond lengths. There are two shorter (3.31 Å) and four longer (3.42 Å) Pr–Cd bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. All Cu–Cd bond lengths are 2.77 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Cd atoms. All Cu–Cd bond lengths are 2.94 Å. Cd is bonded in a 12-coordinate geometry to six equivalent Pr and four Cu atoms.

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Materials Data on PrNd by Materials Project

NdPr is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to six equivalent Nd and six equivalent Pr atoms to form NdPr6Nd6 cuboctahedra that share corners with twelve equivalent NdPr6Nd6 cuboctahedra, edges with twelve equivalent NdPr6Nd6 cuboctahedra, edges with twelve equivalent PrPr6Nd6 cuboctahedra, faces with six equivalent NdPr6Nd6 cuboctahedra, and faces with twelve equivalent PrPr6Nd6 cuboctahedra. All Nd–Nd bond lengths are 3.71 Å. All Nd–Pr bond lengths are 3.68 Å. Pr is bonded to six equivalent Nd and six equivalent Pr atoms to form PrPr6Nd6 cuboctahedra that share corners with eighteen equivalent PrPr6Nd6 cuboctahedra, edges with six equivalent PrPr6Nd6 cuboctahedra, edges with twelve equivalent NdPr6Nd6 cuboctahedra, faces with eight equivalent PrPr6Nd6 cuboctahedra, and faces with twelve equivalent NdPr6Nd6 cuboctahedra. All Pr–Pr bond lengths are 3.71 Å.

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Materials Data on Tb3Pr by Materials Project

Tb3Pr is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Tb atoms to form TbTb12 cuboctahedra that share corners with six equivalent TbTb12 cuboctahedra, corners with twelve equivalent PrTb6Pr6 cuboctahedra, edges with eighteen TbTb12 cuboctahedra, faces with two equivalent PrTb6Pr6 cuboctahedra, and faces with eighteen TbTb12 cuboctahedra. There are six shorter (3.55 Å) and six longer (3.65 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to nine Tb and three equivalent Pr atoms to form TbTb9Pr3 cuboctahedra that share corners with eighteen equivalent TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with twelve TbTb12 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Tb–Tb bond lengths are 3.65 Å. All Tb–Pr bond lengths are 3.65 Å. Pr is bonded to six equivalent Tb and six equivalent Pr atoms to form PrTb6Pr6 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with twelve equivalent TbTb12 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with twelve equivalent TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with fourteen TbTb12 cuboctahedra. All Pr–Pr bond lengths are 3.65 Å.

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Materials Data on PrNi9Ge4 by Materials Project

PrNi9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.25 Å) and eight longer (3.40 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.31 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Pr, three Ni, and four equivalent Ge atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.51 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form a mixture of corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. All Ni–Ge bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to two equivalent Pr, six Ni, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing NiPr2Ni6Ge4 cuboctahedra. There are two shorter (2.42 Å) and one longer (2.58 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.59 Å) Ni–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to two equivalent Pr and nine Ni atoms.

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Materials Data on PrSe2NO13 by Materials Project

PrSe2O9NO2O2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four hydroxylamine, n-hydroxy- molecules; and two PrSe2O9 sheets oriented in the (0, 0, 1) direction. In each PrSe2O9 sheet, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.49 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se 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 bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom.

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Materials Data on TbPr3 by Materials Project

TbPr3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Pr atoms to form TbPr12 cuboctahedra that share corners with six equivalent TbPr12 cuboctahedra, corners with twelve equivalent PrTb4Pr8 cuboctahedra, edges with eighteen equivalent PrTb4Pr8 cuboctahedra, faces with eight equivalent TbPr12 cuboctahedra, and faces with twelve equivalent PrTb4Pr8 cuboctahedra. All Tb–Pr bond lengths are 3.69 Å. Pr is bonded to four equivalent Tb and eight equivalent Pr atoms to form PrTb4Pr8 cuboctahedra that share corners with four equivalent TbPr12 cuboctahedra, corners with fourteen equivalent PrTb4Pr8 cuboctahedra, edges with six equivalent TbPr12 cuboctahedra, edges with twelve equivalent PrTb4Pr8 cuboctahedra, faces with four equivalent TbPr12 cuboctahedra, and faces with sixteen equivalent PrTb4Pr8 cuboctahedra. There are two shorter (3.67 Å) and six longer (3.71 Å) Pr–Pr bond lengths.

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Materials Data on PrPdPb by Materials Project

PrPdPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pd and six equivalent Pb atoms. There are four shorter (3.17 Å) and one longer (3.24 Å) Pr–Pd bond lengths. There are two shorter (3.36 Å) and four longer (3.52 Å) Pr–Pb bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Pb atoms. All Pd–Pb bond lengths are 2.99 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Pb atoms. All Pd–Pb bond lengths are 2.90 Å. Pb is bonded in a 10-coordinate geometry to six equivalent Pr and four Pd atoms.

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Materials Data on Pr9Al5Se21 by Materials Project

Pr9Al5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.19 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.36 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.30 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.19 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.35 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.32 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.40 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.40 Å. In the third Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.67 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted face-sharing AlSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.82 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted face-sharing AlSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.83 Å) Al–Se bond lengths. In the sixth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.66 Å) Al–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pr3+ and one Al3+ atom to form distorted SePr3Al tetrahedra that share corners with three SePr3Al2 square pyramids and corners with three SePr3Al trigonal pyramids. In the second Se2- site, Se2- is bonded to three Pr3+ and one Al3+ atom to form distorted SePr3Al tetrahedra that share corners with three SePr3Al2 square pyramids and corners with three SePr3Al trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SePr3Al2 square pyramids that share corners with three SePr3Al tetrahedra, a cornercorner with one SePr3Al trigonal pyramid, edges with two equivalent SePr3Al trigonal pyramids, and faces with two equivalent SePr3Al2 square pyramids. In the eleventh Se2- site, Se2- is bonded to three Pr3+ and one Al3+ atom to form distorted SePr3Al trigonal pyramids that share a cornercorner with one SePr3Al2 square pyramid, corners with three SePr3Al tetrahedra, edges with two equivalent SePr3Al2 square pyramids, and edges with two equivalent SePr3Al trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SePr3Al2 square pyramids that share corners with three SePr3Al tetrahedra, a cornercorner with one SePr3Al trigonal pyramid, edges with two equivalent SePr3Al trigonal pyramids, and faces with two equivalent SePr3Al2 square pyramids. In the thirteenth Se2- site, Se2- is bonded to three Pr3+ and one Al3+ atom to form distorted SePr3Al trigonal pyramids that share a cornercorner with one SePr3Al2 square pyramid, corners with three SePr3Al tetrahedra, edges with two equivalent SePr3Al2 square pyramids, and edges with two equivalent SePr3Al trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom.

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Materials Data on PrInNi2 by Materials Project

PrNi2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Pr is bonded in a 3-coordinate geometry to seven Ni and six equivalent In atoms. There are a spread of Pr–Ni bond distances ranging from 2.74–3.13 Å. There are four shorter (3.34 Å) and two longer (3.43 Å) Pr–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pr, six Ni, and two equivalent In atoms to form a mixture of face, edge, and corner-sharing NiPr4In2Ni6 cuboctahedra. There are four shorter (2.53 Å) and two longer (2.60 Å) Ni–Ni bond lengths. Both Ni–In bond lengths are 2.78 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr, four equivalent Ni, and two equivalent In atoms. Both Ni–In bond lengths are 2.66 Å. In is bonded in a 12-coordinate geometry to six equivalent Pr and four Ni atoms.

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Materials Data on Pr3Y by Materials Project

Pr3Y is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Y atoms to form PrPr8Y4 cuboctahedra that share corners with twelve equivalent PrPr8Y4 cuboctahedra, edges with eight equivalent YPr12 cuboctahedra, edges with sixteen equivalent PrPr8Y4 cuboctahedra, faces with four equivalent YPr12 cuboctahedra, and faces with fourteen equivalent PrPr8Y4 cuboctahedra. All Pr–Pr bond lengths are 3.68 Å. All Pr–Y bond lengths are 3.68 Å. Y is bonded to twelve equivalent Pr atoms to form YPr12 cuboctahedra that share corners with twelve equivalent YPr12 cuboctahedra, edges with twenty-four equivalent PrPr8Y4 cuboctahedra, faces with six equivalent YPr12 cuboctahedra, and faces with twelve equivalent PrPr8Y4 cuboctahedra.

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Materials Data on Pr9Al5S21 by Materials Project

Pr9Al5S21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.27 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.13 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.05 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.27 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.13 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 2.22–2.26 Å. In the third Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.51 Å) Al–S bond lengths. In the fourth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Al–S bond lengths. In the fifth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.35 Å) and three longer (2.63 Å) Al–S bond lengths. In the sixth Al3+ site, Al3+ is bonded to six S2- atoms to form face-sharing AlS6 octahedra. There are three shorter (2.43 Å) and three longer (2.51 Å) Al–S bond lengths. There are fourteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted SPr3Al tetrahedra that share corners with three SPr3Al2 square pyramids and corners with two equivalent SPr3Al trigonal pyramids. In the second S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted SPr3Al tetrahedra that share corners with three SPr3Al2 square pyramids and a cornercorner with one SPr3Al trigonal pyramid. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom. In the tenth S2- site, S2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SPr3Al2 square pyramids that share corners with three SPr3Al tetrahedra, a cornercorner with one SPr3Al trigonal pyramid, edges with two equivalent SPr3Al trigonal pyramids, and faces with two equivalent SPr3Al2 square pyramids. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the twelfth S2- site, S2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SPr3Al2 square pyramids that share corners with three SPr3Al tetrahedra and faces with two equivalent SPr3Al2 square pyramids. In the thirteenth S2- site, S2- is bonded to three Pr3+ and one Al3+ atom to form distorted SPr3Al trigonal pyramids that share a cornercorner with one SPr3Al2 square pyramid, corners with three SPr3Al tetrahedra, edges with two equivalent SPr3Al2 square pyramids, and edges with two equivalent SPr3Al trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom.

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Materials Data on Pr3Sc by Materials Project

Pr3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent Sc atoms to form distorted PrPr8Sc4 cuboctahedra that share corners with four equivalent ScPr12 cuboctahedra, corners with fourteen equivalent PrPr8Sc4 cuboctahedra, edges with six equivalent ScPr12 cuboctahedra, edges with twelve equivalent PrPr8Sc4 cuboctahedra, faces with four equivalent ScPr12 cuboctahedra, and faces with sixteen equivalent PrPr8Sc4 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.54–3.71 Å. There are two shorter (3.58 Å) and two longer (3.62 Å) Pr–Sc bond lengths. Sc is bonded to twelve equivalent Pr atoms to form ScPr12 cuboctahedra that share corners with six equivalent ScPr12 cuboctahedra, corners with twelve equivalent PrPr8Sc4 cuboctahedra, edges with eighteen equivalent PrPr8Sc4 cuboctahedra, faces with eight equivalent ScPr12 cuboctahedra, and faces with twelve equivalent PrPr8Sc4 cuboctahedra.

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Materials Data on SrPr3 by Materials Project

SrPr3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Pr atoms to form SrPr12 cuboctahedra that share corners with twelve equivalent SrPr12 cuboctahedra, edges with twenty-four equivalent PrSr4Pr8 cuboctahedra, faces with six equivalent SrPr12 cuboctahedra, and faces with twelve equivalent PrSr4Pr8 cuboctahedra. All Sr–Pr bond lengths are 3.79 Å. Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form PrSr4Pr8 cuboctahedra that share corners with twelve equivalent PrSr4Pr8 cuboctahedra, edges with eight equivalent SrPr12 cuboctahedra, edges with sixteen equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with fourteen equivalent PrSr4Pr8 cuboctahedra. All Pr–Pr bond lengths are 3.79 Å.

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Materials Data on PrClO2 by Materials Project

PrO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.70 Å. There are two shorter (2.90 Å) and one longer (3.03 Å) Pr–Cl bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three equivalent Pr and two equivalent O atoms. Both O–O bond lengths are 1.95 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Pr atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr atoms.

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Materials Data on PrSmO2 by Materials Project

SmPrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm is bonded to six O atoms to form SmO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with four equivalent SmO6 octahedra, edges with four equivalent SmO6 octahedra, and edges with eight equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.46 Å) and four longer (2.52 Å) Sm–O bond lengths. Pr is bonded to six O atoms to form PrO6 octahedra that share corners with two equivalent SmO6 octahedra, corners with four equivalent PrO6 octahedra, edges with four equivalent PrO6 octahedra, and edges with eight equivalent SmO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.52 Å) and two longer (2.57 Å) Pr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to three equivalent Sm and three equivalent Pr atoms to form a mixture of corner and edge-sharing OPr3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O site, O is bonded to three equivalent Sm and three equivalent Pr atoms to form a mixture of corner and edge-sharing OPr3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O site, O is bonded to three equivalent Sm and three equivalent Pr atoms to form a mixture of corner and edge-sharing OPr3Sm3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.52 Å) and one longer (2.57 Å) O–Pr bond lengths.

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Materials Data on Pr3Se3N by Materials Project

Pr3NSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and six Se2- atoms. The Pr–N bond length is 2.35 Å. There are a spread of Pr–Se bond distances ranging from 2.97–3.33 Å. In the second Pr3+ site, Pr3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing PrSe5N octahedra. The Pr–N bond length is 2.30 Å. There are four shorter (3.00 Å) and one longer (3.24 Å) Pr–Se bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. Both Pr–N bond lengths are 2.45 Å. There are a spread of Pr–Se bond distances ranging from 3.03–3.30 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with three equivalent SePr6 octahedra, corners with two equivalent SePr5 square pyramids, corners with two equivalent NPr4 tetrahedra, edges with two equivalent SePr6 octahedra, and edges with three equivalent SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 9–41°. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with five equivalent SePr5 square pyramids, corners with three equivalent NPr4 tetrahedra, edges with four equivalent SePr6 octahedra, an edgeedge with one SePr5 square pyramid, and edges with two equivalent NPr4 tetrahedra. In the third Se2- site, Se2- is bonded to five Pr3+ atoms to form distorted SePr5 square pyramids that share corners with five equivalent SePr6 octahedra, corners with two equivalent NPr4 tetrahedra, an edgeedge with one SePr6 octahedra, edges with four equivalent SePr5 square pyramids, and edges with three equivalent NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–56°.

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Materials Data on Pr2(Al3Ir)3 by Materials Project

Pr2(IrAl3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to eleven Al atoms. There are a spread of Pr–Al bond distances ranging from 3.10–3.19 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.61–2.64 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Al atoms. There are a spread of Ir–Al bond distances ranging from 2.61–2.63 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ir, and six Al atoms. There are two shorter (2.75 Å) and four longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr, three Ir, and one Al atom. In the third Al site, Al is bonded in a 3-coordinate geometry to two equivalent Pr and three Ir atoms. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Ir, and one Al atom.

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DOE OSTI2020

Materials Data on PrAlCo4 by Materials Project

PrCo4Al crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Al atoms. There are three shorter (3.00 Å) and twelve longer (3.24 Å) Pr–Co bond lengths. All Pr–Al bond lengths are 3.00 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Pr, six equivalent Co, and three equivalent Al atoms to form distorted CoPr3Al3Co6 cuboctahedra that share corners with twelve equivalent CoPr4Al2Co6 cuboctahedra, edges with six equivalent CoPr3Al3Co6 cuboctahedra, and faces with twenty CoPr3Al3Co6 cuboctahedra. All Co–Co bond lengths are 2.43 Å. All Co–Al bond lengths are 3.00 Å. In the second Co site, Co is bonded to four equivalent Pr, six Co, and two equivalent Al atoms to form distorted CoPr4Al2Co6 cuboctahedra that share corners with twenty CoPr3Al3Co6 cuboctahedra, edges with ten equivalent CoPr4Al2Co6 cuboctahedra, and faces with sixteen CoPr3Al3Co6 cuboctahedra. There are two shorter (2.53 Å) and two longer (2.66 Å) Co–Co bond lengths. Both Co–Al bond lengths are 2.48 Å. Al is bonded in a 12-coordinate geometry to three equivalent Pr and nine Co atoms.

36 MATERIALS SCIENCE↗