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DOE OSTI2020

Materials Data on Pr(P3Ru)4 by Materials Project

PrRu4P12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent P1- atoms to form PrP12 cuboctahedra that share faces with eight equivalent RuP6 octahedra. All Pr–P bond lengths are 3.13 Å. Ru+2.25+ is bonded to six equivalent P1- atoms to form RuP6 octahedra that share corners with six equivalent RuP6 octahedra and faces with two equivalent PrP12 cuboctahedra. The corner-sharing octahedral tilt angles are 62°. All Ru–P bond lengths are 2.37 Å. P1- is bonded in a 5-coordinate geometry to one Pr3+, two equivalent Ru+2.25+, and two equivalent P1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(SiNi)2 by Materials Project

PrNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.14 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.52 Å.

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DOE OSTI2020

Materials Data on Pr(SiRu)2 by Materials Project

PrRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.28 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.39 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and four equivalent Ru+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CoP)2 by Materials Project

PrCo2P2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.10 Å. Co+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.23 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CoSi)2 by Materials Project

PrCo2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.11 Å. Co+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.29 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Co+2.50+, and one Si4- atom. The Si–Si bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(MnSi)2 by Materials Project

PrMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.12 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.38 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(FeSi)2 by Materials Project

PrFe2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.17 Å. Fe+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing FeSi4 tetrahedra. All Fe–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Fe+2.50+, and one Si4- atom. The Si–Si bond length is 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NiSb)2 by Materials Project

PrNi2Sb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Sb3- atoms. All Pr–Sb bond lengths are 3.43 Å. Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.50 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni+1.50+, and one Sb3- atom. The Sb–Sb bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NiAs)2 by Materials Project

PrNi2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Pr–As bond lengths are 3.21 Å. Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.37 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni+1.50+, and one As3- atom. The As–As bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NiP)2 by Materials Project

PrNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.07 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.48 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(SiOs)2 by Materials Project

PrOs2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent Os+1.50- atoms. All Pr–Os bond lengths are 3.27 Å. Os+1.50- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and four equivalent Si atoms. All Os–Si bond lengths are 2.41 Å. Si is bonded in a 5-coordinate geometry to four equivalent Os+1.50- and one Si atom. The Si–Si bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CoB)4 by Materials Project

PrCo4B4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to eight equivalent B3- atoms. All Pr–B bond lengths are 2.82 Å. Co+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Co–B bond distances ranging from 1.99–2.48 Å. B3- is bonded in a 5-coordinate geometry to two equivalent Pr3+, five equivalent Co+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Mo3S4)2 by Materials Project

PrMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.83 Å) and six longer (3.06 Å) Pr–S bond lengths. Mo+2.17+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+ and three equivalent Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Pr3+ and four equivalent Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NiAs)2 by Materials Project

PrNi2As2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight As3- atoms. All Pr–As bond lengths are 3.20 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. All Ni–As bond lengths are 2.44 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.39 Å) and four longer (2.40 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and four equivalent Ni+1.50+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and five Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NiSb)2 by Materials Project

PrNi2Sb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.37 Å) and four longer (3.45 Å) Pr–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.57 Å. In the second Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.53 Å) and four longer (2.56 Å) Ni–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Pr3+ and four equivalent Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and five Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Co2B)6 by Materials Project

PrCo12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Pr–B bond lengths are 3.06 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. All Co–B bond lengths are 2.10 Å. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 trigonal pyramids. All Co–B bond lengths are 2.04 Å. B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Co+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BrO2)3 by Materials Project

PrO4Br3O2 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and two PrO4Br3 ribbons oriented in the (1, 0, 0) direction. In each PrO4Br3 ribbon, Pr3+ is bonded in a tetrahedral geometry to four O2- atoms. There are two shorter (2.24 Å) and two longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.83 Å. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Br3+ atom. The O–Br bond length is 1.75 Å. There are two inequivalent Br3+ sites. In the first Br3+ site, Br3+ is bonded in a water-like geometry to two equivalent O2- atoms. In the second Br3+ site, Br3+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(BC)2 by Materials Project

PrB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent C2- atoms. All Pr–C bond lengths are 2.83 Å. B is bonded in a 2-coordinate geometry to one B and two equivalent C2- atoms. The B–B bond length is 1.66 Å. Both B–C bond lengths are 1.62 Å. C2- is bonded in a 2-coordinate geometry to four equivalent Pr4+, two equivalent B, and one C2- atom. The C–C bond length is 1.43 Å.

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