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DOE OSTI2020

Materials Data on Na2PrO3 by Materials Project

Na2PrO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.61 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO4 trigonal pyramid and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.57 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.86 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 30°. There are two shorter (2.37 Å) and two longer (2.38 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.63 Å. There are four inequivalent Pr4+ sites. In the first Pr4+ site, Pr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.67 Å. In the second Pr4+ site, Pr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.57 Å. In the third Pr4+ site, Pr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.54 Å. In the fourth Pr4+ site, Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.86 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Pr4+ atoms to form distorted ONa3Pr3 octahedra that share corners with two ONa3Pr3 octahedra and edges with four ONa5Pr octahedra. The corner-sharing octahedra tilt angles range from 6–10°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to five Na1+ and one Pr4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Pr4+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Pr4+ atom to form a mixture of distorted edge and corner-sharing ONa5Pr octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Pr4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Pr4+ atoms. In the seventh O2- site, O2- is bonded to three Na1+ and three Pr4+ atoms to form distorted ONa3Pr3 octahedra that share corners with two ONa5Pr octahedra and edges with five ONa3Pr3 octahedra. The corner-sharing octahedra tilt angles range from 0–27°. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Na1+ and three Pr4+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ and three Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrH20S4N5O16 by Materials Project

Pr(SO4)4(NH4)5 is Iron carbide-derived structured and crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of twenty ammonium molecules and two Pr(SO4)4 ribbons oriented in the (0, 0, 1) direction. In each Pr(SO4)4 ribbon, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.50–2.73 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Pr3+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one S2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on PrMgGa by Materials Project

MgPrGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted edge and corner-sharing MgGa4 tetrahedra. There are two shorter (2.91 Å) and two longer (2.92 Å) Mg–Ga bond lengths. Pr is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.18 Å) and four longer (3.21 Å) Pr–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Pr atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2S2O by Materials Project

Pr2S2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of Pr–S bond distances ranging from 2.88–3.05 Å. The Pr–O bond length is 2.37 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four S2- and three equivalent O2- atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.27 Å. There are one shorter (2.38 Å) and two longer (2.40 Å) Pr–O bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. O2- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on PrHfO3 by Materials Project

PrHfO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.87 Å. Hf is bonded to six O atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Hf–O bond distances ranging from 2.10–2.16 Å. There are two inequivalent O sites. In the first O site, O is bonded to two equivalent Pr and two equivalent Hf atoms to form distorted corner-sharing OPr2Hf2 tetrahedra. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Pr and two equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPrGe by Materials Project

LiPrGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted edge and corner-sharing LiGe4 tetrahedra. There are two shorter (2.79 Å) and two longer (2.90 Å) Li–Ge bond lengths. Pr is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (3.08 Å) and four longer (3.12 Å) Pr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Pr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCd3 by Materials Project

Cd3Pr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a distorted body-centered cubic geometry to fourteen Cd atoms. There are eight shorter (3.19 Å) and six longer (3.68 Å) Pr–Cd bond lengths. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted body-centered cubic geometry to four equivalent Pr and four equivalent Cd atoms. All Cd–Cd bond lengths are 3.19 Å. In the second Cd site, Cd is bonded in a 8-coordinate geometry to six equivalent Pr and eight equivalent Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPrGe2 by Materials Project

LiPrGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.58–2.73 Å. Pr is bonded in a 6-coordinate geometry to nine Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.12–3.43 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li, four equivalent Pr, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.55 Å. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Li, five equivalent Pr, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrY3 by Materials Project

PrY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve Y atoms to form PrY12 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with eight equivalent YPr4Y8 cuboctahedra, edges with eight equivalent PrY12 cuboctahedra, edges with sixteen equivalent YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with fourteen YPr4Y8 cuboctahedra. All Pr–Y bond lengths are 3.62 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pr and eight Y atoms to form YPr4Y8 cuboctahedra that share corners with twelve equivalent YPr4Y8 cuboctahedra, edges with eight equivalent PrY12 cuboctahedra, edges with sixteen YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with fourteen YPr4Y8 cuboctahedra. All Y–Y bond lengths are 3.62 Å. In the second Y site, Y is bonded to four equivalent Pr and eight equivalent Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent YPr4Y8 cuboctahedra, corners with eight equivalent PrY12 cuboctahedra, edges with twenty-four YPr4Y8 cuboctahedra, faces with six equivalent PrY12 cuboctahedra, and faces with twelve YPr4Y8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrW3 by Materials Project

PrW3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a distorted body-centered cubic geometry to fourteen W atoms. There are eight shorter (2.90 Å) and six longer (3.35 Å) Pr–W bond lengths. There are two inequivalent W sites. In the first W site, W is bonded to four equivalent Pr and four equivalent W atoms to form a mixture of distorted corner, edge, and face-sharing WPr4W4 tetrahedra. All W–W bond lengths are 2.90 Å. In the second W site, W is bonded in a 8-coordinate geometry to six equivalent Pr and eight equivalent W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGe5 by Materials Project

PrGe5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to fourteen Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.14–3.53 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to three equivalent Pr and five Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.56–2.93 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Pr and eight equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIn5Rh by Materials Project

PrRhIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve In atoms to form PrIn12 cuboctahedra that share corners with four equivalent PrIn12 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with four equivalent InPr4In8 cuboctahedra. There are eight shorter (3.31 Å) and four longer (3.34 Å) Pr–In bond lengths. Rh is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Rh–In bond lengths are 2.79 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Rh, and two equivalent In atoms. Both In–In bond lengths are 3.31 Å. In the second In site, In is bonded to four equivalent Pr and eight equivalent In atoms to form distorted InPr4In8 cuboctahedra that share corners with four equivalent InPr4In8 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with four equivalent InPr4In8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2AlNO3 by Materials Project

Pr2AlNO3 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent N3- and five O2- atoms. All Pr–N bond lengths are 2.67 Å. There are one shorter (2.42 Å) and four longer (2.67 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to one N3- and eight O2- atoms. The Pr–N bond length is 2.39 Å. There are four shorter (2.57 Å) and four longer (2.67 Å) Pr–O bond lengths. Al3+ is bonded to one N3- and five O2- atoms to form corner-sharing AlNO5 octahedra. The corner-sharing octahedral tilt angles are 9°. The Al–N bond length is 2.03 Å. There are four shorter (1.88 Å) and one longer (2.17 Å) Al–O bond lengths. N3- is bonded to five Pr3+ and one Al3+ atom to form distorted NPr5Al octahedra that share a cornercorner with one OPr5Al octahedra, corners with four equivalent NPr5Al octahedra, edges with four equivalent NPr5Al octahedra, and edges with four equivalent OPr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Pr3+ and two equivalent Al3+ atoms. In the second O2- site, O2- is bonded to five Pr3+ and one Al3+ atom to form distorted OPr5Al octahedra that share a cornercorner with one NPr5Al octahedra, corners with four equivalent OPr5Al octahedra, edges with four equivalent NPr5Al octahedra, and edges with four equivalent OPr5Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMgPd by Materials Project

MgPrPd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pd atoms. There are two shorter (2.77 Å) and two longer (3.00 Å) Mg–Pd bond lengths. Pr is bonded in a 5-coordinate geometry to five Pd atoms. There are four shorter (3.11 Å) and one longer (3.20 Å) Pr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Pr atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2MgSe4 by Materials Project

MgPr2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgPr2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PrSe6 octahedra, and corners with six PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.55–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five PrSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent PrSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.82–2.91 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four Se2- atoms to form PrSe4 tetrahedra that share a cornercorner with one PrSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Pr–Se bond distances ranging from 2.81–2.85 Å. In the second Pr3+ site, Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four PrSe4 tetrahedra, edges with two equivalent PrSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Pr–Se bond distances ranging from 3.01–3.07 Å. In the third Pr3+ site, Pr3+ is bonded to four Se2- atoms to form PrSe4 tetrahedra that share a cornercorner with one PrSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Pr–Se bond distances ranging from 2.81–2.84 Å. In the fourth Pr3+ site, Pr3+ is bonded to four Se2- atoms to form PrSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PrSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four PrSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Pr–Se bond distances ranging from 2.81–2.84 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Pr3+ atoms to form a mixture of distorted corner and edge-sharing SePr2Mg2 tetrahedra. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Pr3+ atoms to form distorted SePr2Mg2 tetrahedra that share corners with nine SePr2Mg2 tetrahedra and edges with three SePr3Mg tetrahedra. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Pr3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Pr3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Pr3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Pr3+ atoms to form distorted SePr3Mg tetrahedra that share corners with nine SePr2Mg2 tetrahedra and edges with three SePr3Mg tetrahedra. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Pr3+ atoms to form distorted SePr2Mg2 tetrahedra that share corners with nine SePr2Mg2 tetrahedra and edges with three SePr3Mg tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Pr4PClO8 by Materials Project

Pr4PO8Cl crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.36–2.63 Å. The Pr–Cl bond length is 3.32 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.37–2.66 Å. The Pr–Cl bond length is 3.38 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.04 Å) and one longer (3.58 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+, one P5+, and two equivalent Cl1- atoms. There are one shorter (3.02 Å) and one longer (3.61 Å) O–Cl bond lengths. Cl1- is bonded in a 10-coordinate geometry to four Pr3+ and six O2- atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PrIn5Ir by Materials Project

PrIrIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve In atoms to form PrIn12 cuboctahedra that share corners with four equivalent PrIn12 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with four equivalent InPr4In8 cuboctahedra. There are eight shorter (3.31 Å) and four longer (3.34 Å) Pr–In bond lengths. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.79 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Pr and eight equivalent In atoms to form distorted InPr4In8 cuboctahedra that share corners with four equivalent InPr4In8 cuboctahedra, faces with four equivalent PrIn12 cuboctahedra, and faces with four equivalent InPr4In8 cuboctahedra. All In–In bond lengths are 3.31 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Ir, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(NiAs)3 by Materials Project

Pr2(NiAs)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Pr2(NiAs)3 ribbon oriented in the (0, 0, 1) direction. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. In the second Pr3+ site, Pr3+ is bonded in a linear geometry to one Ni1+ and one As3- atom. The Pr–Ni bond length is 2.25 Å. The Pr–As bond length is 2.64 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the second Ni1+ site, Ni1+ is bonded in a linear geometry to one Pr3+ and one As3- atom. The Ni–As bond length is 2.17 Å. In the third Ni1+ site, Ni1+ is bonded in a linear geometry to two As3- atoms. Both Ni–As bond lengths are 2.21 Å. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a linear geometry to one Pr3+ and one Ni1+ atom. In the second As3- site, As3- is bonded in a linear geometry to one Pr3+ and one Ni1+ atom. In the third As3- site, As3- is bonded in a linear geometry to two Ni1+ atoms.

36 MATERIALS SCIENCE↗