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DOE OSTI2020

Materials Data on Pr5(RuO6)2 by Materials Project

Pr5(RuO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, an edgeedge with one PrO6 octahedra, edges with two equivalent RuO6 octahedra, and edges with six PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.40–2.54 Å. In the second Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent PrO6 octahedra, corners with two equivalent RuO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, edges with two equivalent RuO6 octahedra, and edges with six PrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Pr–O bond distances ranging from 2.41–2.54 Å. In the third Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with four equivalent RuO6 octahedra, corners with eight PrO7 pentagonal bipyramids, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are four shorter (2.43 Å) and two longer (2.44 Å) Pr–O bond lengths. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent PrO6 octahedra, corners with two equivalent PrO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with four PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ru–O bond distances ranging from 1.96–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with ten OPr3Ru tetrahedra, corners with three equivalent OPr2Ru2 trigonal pyramids, and edges with four OPr3Ru tetrahedra. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two equivalent Ru+4.50+ atoms. In the third O2- site, O2- is bonded to two Pr3+ and two equivalent Ru+4.50+ atoms to form distorted OPr2Ru2 trigonal pyramids that share corners with eight OPr3Ru tetrahedra, edges with four equivalent OPr3Ru tetrahedra, and an edgeedge with one OPr2Ru2 trigonal pyramid. In the fourth O2- site, O2- is bonded to three Pr3+ and one Ru+4.50+ atom to form distorted OPr3Ru tetrahedra that share corners with ten OPr3Ru tetrahedra, a cornercorner with one OPr2Ru2 trigonal pyramid, edges with three OPr3Ru tetrahedra, and edges with two equivalent OPr2Ru2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGeBO5 by Materials Project

PrBGeO5 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are three 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 2.42–2.73 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.74 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.76 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two equivalent GeO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.73–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Pr3+, one B3+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two equivalent B3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrHo3 by Materials Project

Ho3Pr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ho is bonded to eight equivalent Ho and four equivalent Pr atoms to form HoPr4Ho8 cuboctahedra that share corners with twelve equivalent HoPr4Ho8 cuboctahedra, edges with eight equivalent PrHo12 cuboctahedra, edges with sixteen equivalent HoPr4Ho8 cuboctahedra, faces with four equivalent PrHo12 cuboctahedra, and faces with fourteen equivalent HoPr4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.58 Å. All Ho–Pr bond lengths are 3.58 Å. Pr is bonded to twelve equivalent Ho atoms to form PrHo12 cuboctahedra that share corners with twelve equivalent PrHo12 cuboctahedra, edges with twenty-four equivalent HoPr4Ho8 cuboctahedra, faces with six equivalent PrHo12 cuboctahedra, and faces with twelve equivalent HoPr4Ho8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrBi by Materials Project

PrBi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded in a distorted body-centered cubic geometry to eight equivalent Bi atoms. All Pr–Bi bond lengths are 3.49 Å. Bi is bonded in a distorted body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPr3Te8 by Materials Project

KPr3Te8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of K–Te bond distances ranging from 3.63–3.85 Å. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Pr–Te bond distances ranging from 3.24–3.35 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Te+1.25- atoms. There are a spread of Pr–Te bond distances ranging from 3.25–3.37 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Te+1.25- atoms. There are a spread of Pr–Te bond distances ranging from 3.26–3.45 Å. There are eight inequivalent Te+1.25- sites. In the first Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two Pr3+, and four Te+1.25- atoms. There are a spread of Te–Te bond distances ranging from 3.02–3.29 Å. In the second Te+1.25- site, Te+1.25- is bonded in a 6-coordinate geometry to two equivalent K1+, two Pr3+, and two equivalent Te+1.25- atoms. In the third Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fourth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fifth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Pr3+, and three Te+1.25- atoms. There are one shorter (2.90 Å) and one longer (3.44 Å) Te–Te bond lengths. In the sixth Te+1.25- site, Te+1.25- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the seventh Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to one K1+, two equivalent Pr3+, and four Te+1.25- atoms. There are one shorter (2.90 Å) and one longer (3.43 Å) Te–Te bond lengths. In the eighth Te+1.25- site, Te+1.25- is bonded in a 7-coordinate geometry to two equivalent K1+, two Pr3+, and three Te+1.25- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAg2 by Materials Project

Ag2Pr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Ag atoms to form a mixture of edge and face-sharing PrAg12 cuboctahedra. All Pr–Ag bond lengths are 3.33 Å. Ag is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ag atoms. All Ag–Ag bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl3 by Materials Project

PrAl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Al atoms to form a mixture of corner and face-sharing PrAl12 cuboctahedra. All Pr–Al bond lengths are 3.10 Å. Al is bonded in a distorted square co-planar geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Ge3 by Materials Project

Pr4Ge3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to six equivalent Ge atoms. There are three shorter (3.04 Å) and three longer (3.38 Å) Pr–Ge bond lengths. Ge is bonded in a 8-coordinate geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrInAu2 by Materials Project

Au2PrIn 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 eight equivalent Au atoms. All Pr–Au bond lengths are 3.11 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent In atoms. All Au–In bond lengths are 3.11 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrRe2 by Materials Project

PrRe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve equivalent Re atoms. All Pr–Re bond lengths are 3.25 Å. Re is bonded to six equivalent Pr and six equivalent Re atoms to form a mixture of edge, face, and corner-sharing RePr6Re6 cuboctahedra. All Re–Re bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Sn by Materials Project

Pr3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a distorted square co-planar geometry to four equivalent Sn atoms. All Pr–Sn bond lengths are 3.54 Å. Sn is bonded to twelve equivalent Pr atoms to form a mixture of face and corner-sharing SnPr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCd by Materials Project

PrCd is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Pr–Cd bond lengths are 3.36 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGa2 by Materials Project

PrGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing PrGa12 cuboctahedra. All Pr–Ga bond lengths are 3.30 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPrAu2 by Materials Project

YbPrAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Yb–Au bond lengths are 3.18 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.18 Å. Au is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMgZn2 by Materials Project

MgPrZn2 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 Zn atoms. All Mg–Zn bond lengths are 3.04 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pr–Zn bond lengths are 3.04 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPrHg2 by Materials Project

PrLaHg2 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 eight equivalent Hg atoms. All Pr–Hg bond lengths are 3.37 Å. La is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All La–Hg bond lengths are 3.37 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYTl2 by Materials Project

PrYTl2 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 eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.35 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Pr5Cl18 by Materials Project

Na3Pr5Cl18 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (3.02 Å) and three longer (3.13 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (2.76 Å) and three longer (3.18 Å) Na–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are six shorter (2.93 Å) and three longer (2.99 Å) Pr–Cl bond lengths. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.94–2.97 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded to two Na1+ and two Pr3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Pr2 tetrahedra. In the third Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗