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DOE OSTI2020

Materials Data on Pr2IrRh by Materials Project

Pr2IrRh 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 Rh atoms. All Pr–Ir bond lengths are 3.10 Å. All Pr–Rh bond lengths are 3.10 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

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Materials Data on Pr3AsS5Cl2 by Materials Project

Pr3AsS5Cl2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.87–3.13 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.21 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five S2- and three Cl1- atoms. There are a spread of Pr–S bond distances ranging from 2.82–3.04 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.32 Å. In the third Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.82–3.05 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.30 Å) and one longer (2.31 Å) As–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Pr3+ and one As3+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one As3+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pr3+ atoms.

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Materials Data on Pr2CdRh2 by Materials Project

Pr2Rh2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Rh and four equivalent Cd atoms. There are two shorter (2.94 Å) and four longer (3.07 Å) Pr–Rh bond lengths. All Pr–Cd bond lengths are 3.46 Å. Rh is bonded in a 9-coordinate geometry to six equivalent Pr, one Rh, and two equivalent Cd atoms. The Rh–Rh bond length is 2.74 Å. Both Rh–Cd bond lengths are 2.99 Å. Cd is bonded to eight equivalent Pr and four equivalent Rh atoms to form a mixture of distorted corner and face-sharing CdPr8Rh4 cuboctahedra.

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Materials Data on PrSiGe by Materials Project

PrGeSi is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Pr is bonded to six equivalent Ge and six equivalent Si atoms to form a mixture of edge and face-sharing PrSi6Ge6 cuboctahedra. There are four shorter (3.23 Å) and two longer (3.45 Å) Pr–Ge bond lengths. There are four shorter (3.21 Å) and two longer (3.22 Å) Pr–Si bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Pr, two equivalent Ge, and one Si atom. Both Ge–Ge bond lengths are 2.58 Å. The Ge–Si bond length is 2.53 Å. Si is bonded in a 9-coordinate geometry to six equivalent Pr, one Ge, and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å.

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Materials Data on PrNdAl4 by Materials Project

NdPrAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Nd–Pr bond lengths are 3.50 Å. All Nd–Al bond lengths are 3.35 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Nd and twelve equivalent Al atoms. All Pr–Al bond lengths are 3.35 Å. Al is bonded to three equivalent Nd, three equivalent Pr, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlPr3Nd3Al6 cuboctahedra. There are three shorter (2.85 Å) and three longer (2.86 Å) Al–Al bond lengths.

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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 11-coordinate geometry to five equivalent Co and six equivalent Ga atoms. There are a spread of Pr–Co bond distances ranging from 2.96–3.24 Å. There are a spread of Pr–Ga bond distances ranging from 3.10–3.23 Å. Co is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Ga atoms. There are three shorter (2.58 Å) and one longer (2.59 Å) Co–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Co atoms.

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Materials Data on PrSiI by Materials Project

PrSiI crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PrSiI sheet oriented in the (0, 0, 1) direction. Pr is bonded in a 9-coordinate geometry to six equivalent Si and three equivalent I atoms. There are three shorter (3.11 Å) and three longer (3.19 Å) Pr–Si bond lengths. All Pr–I bond lengths are 3.24 Å. Si is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Si atoms. All Si–Si bond lengths are 2.42 Å. I is bonded in a 3-coordinate geometry to three equivalent Pr atoms.

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Materials Data on Pr2CuAg by Materials Project

Pr2AgCu is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Cu atoms. All Pr–Ag bond lengths are 3.28 Å. All Pr–Cu bond lengths are 3.16 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

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Materials Data on PrCdNi4 by Materials Project

PrNi4Cd is Hexagonal 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 twelve equivalent Ni and four equivalent Cd atoms. All Pr–Ni bond lengths are 2.97 Å. All Pr–Cd bond lengths are 3.10 Å. Ni is bonded to three equivalent Pr, six equivalent Ni, and three equivalent Cd atoms to form a mixture of face, edge, and corner-sharing NiPr3Cd3Ni6 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.56 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.97 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Pr and twelve equivalent Ni atoms.

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Materials Data on PrAsPd by Materials Project

PrPdAs is hexagonal omega structure-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded to six equivalent Pd and six equivalent As atoms to form a mixture of edge and face-sharing PrAs6Pd6 cuboctahedra. There are a spread of Pr–Pd bond distances ranging from 3.21–3.28 Å. There are a spread of Pr–As bond distances ranging from 3.21–3.35 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Pd atoms. All Pd–Pd bond lengths are 2.62 Å. As is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent As atoms. There are two shorter (2.54 Å) and one longer (2.78 Å) As–As bond lengths.

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Materials Data on Pr2Co3Ge5 by Materials Project

Pr2Co3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Pr–Ge bond distances ranging from 2.95–3.29 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.37–2.44 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.44–2.80 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr, three Co, and two Ge atoms. There are one shorter (2.68 Å) and one longer (2.69 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, three Co, and four Ge atoms. Both Ge–Ge bond lengths are 2.95 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Co atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to three Co and four Ge atoms.

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Materials Data on PrSmSeS by Materials Project

SmPrSeS is Halite, Rock Salt-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to two equivalent Se and four equivalent S atoms to form SmSe2S4 octahedra that share corners with six equivalent SmSe2S4 octahedra, edges with four equivalent SmSe2S4 octahedra, and edges with eight equivalent PrSe4S2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Sm–Se bond lengths are 2.93 Å. All Sm–S bond lengths are 2.93 Å. Pr is bonded to four equivalent Se and two equivalent S atoms to form PrSe4S2 octahedra that share corners with six equivalent PrSe4S2 octahedra, edges with four equivalent PrSe4S2 octahedra, and edges with eight equivalent SmSe2S4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Se bond lengths are 2.93 Å. Both Pr–S bond lengths are 2.93 Å. Se is bonded to two equivalent Sm and four equivalent Pr atoms to form SePr4Sm2 octahedra that share corners with six equivalent SePr4Sm2 octahedra, edges with four equivalent SePr4Sm2 octahedra, and edges with eight equivalent SPr2Sm4 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to four equivalent Sm and two equivalent Pr atoms to form SPr2Sm4 octahedra that share corners with six equivalent SPr2Sm4 octahedra, edges with four equivalent SPr2Sm4 octahedra, and edges with eight equivalent SePr4Sm2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Pr2MgAl by Materials Project

MgPr2Al is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. All Mg–Pr bond lengths are 3.31 Å. Pr is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Pr–Al bond lengths are 3.31 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

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Materials Data on PrEr3 by Materials Project

Er3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with fourteen equivalent ErPr4Er8 cuboctahedra, edges with six equivalent PrEr12 cuboctahedra, edges with twelve ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with sixteen ErPr4Er8 cuboctahedra. There are a spread of Er–Er bond distances ranging from 3.53–3.67 Å. There are two shorter (3.57 Å) and two longer (3.62 Å) Er–Pr bond lengths. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with fourteen ErPr4Er8 cuboctahedra, edges with six equivalent PrEr12 cuboctahedra, edges with twelve equivalent ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with sixteen ErPr4Er8 cuboctahedra. There are two shorter (3.57 Å) and two longer (3.62 Å) Er–Pr bond lengths. Pr is bonded to twelve Er atoms to form PrEr12 cuboctahedra that share corners with six equivalent PrEr12 cuboctahedra, corners with twelve ErPr4Er8 cuboctahedra, edges with eighteen ErPr4Er8 cuboctahedra, faces with eight equivalent PrEr12 cuboctahedra, and faces with twelve ErPr4Er8 cuboctahedra.

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Materials Data on TbPrFe4 by Materials Project

TbPrFe4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Fe atoms. All Tb–Pr bond lengths are 3.21 Å. All Tb–Fe bond lengths are 3.07 Å. Pr is bonded in a 12-coordinate geometry to four equivalent Tb and twelve equivalent Fe atoms. All Pr–Fe bond lengths are 3.07 Å. Fe is bonded to three equivalent Tb, three equivalent Pr, and six equivalent Fe atoms to form a mixture of face, edge, and corner-sharing FeTb3Pr3Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.62 Å.

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Materials Data on Pr10Ti9GaO34 by Materials Project

Pr10Ti9GaO34 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.35–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.58 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.71 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.77 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 2.36–2.50 Å. There are five inequivalent Ti+3.89+ sites. In the first Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Ti–O bond distances ranging from 1.83–2.26 Å. In the second Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ti–O bond distances ranging from 1.85–2.29 Å. In the third Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–43°. There are a spread of Ti–O bond distances ranging from 1.77–2.37 Å. In the fourth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the fifth Ti+3.89+ site, Ti+3.89+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ga–O bond distances ranging from 1.97–2.05 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ti+3.89+ atoms. In the second O2- site, O2- is bonded to three Pr3+ and one Ti+3.89+ atom to form distorted OPr3Ti tetrahedra that share corners with five OPr2Ti2 tetrahedra and edges with four OPr3Ti tetrahedra. In the third O2- site, O2- is bonded to three Pr3+ and one Ti+3.89+ atom to form distorted OPr3Ti tetrahedra that share corners with seven OPr2Ti2 tetrahedra and edges with three equivalent OPr3Ti tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti+3.89+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti+3.89+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded to three Pr3+ and one Ti+3.89+ atom to form distorted OPr3Ti tetrahedra that share corners with nine OPr2Ti2 tetrahedra and an edgeedge with one OPr3Ti tetrahedra. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti+3.89+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded to two Pr3+ and two Ti+3.89+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti+3.89+, and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two Ti+3.89+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Ti+3.89+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Ti+3.89+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti+3.89+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Ti+3.89+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ti+3.89+ atom. In the sixteenth O2- site, O2- is bonded to two Pr3+ and two Ti+3.89+ atoms to form a mixture of distorted corner and edge-sharing OPr2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Pr3+ and two Ti+3.89+ atoms to form distorted edge-sharing OPr2Ti2 tetrahedra.

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Materials Data on Pr2InAg by Materials Project

Pr2AgIn is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent In atoms. All Pr–Ag bond lengths are 3.30 Å. All Pr–In bond lengths are 3.37 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Pr atoms. In is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

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Materials Data on Pr3AsBr3 by Materials Project

Pr3AsBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent As and four equivalent Br atoms to form a mixture of edge and corner-sharing PrAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. Both Pr–As bond lengths are 2.89 Å. There are two shorter (3.09 Å) and two longer (3.16 Å) Pr–Br bond lengths. As is bonded to six equivalent Pr atoms to form edge-sharing AsPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.

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