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At least 199 records · Page 11
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DOE OSTI2020

Materials Data on Pr(FeP3)4 by Materials Project

PrFe4P12 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 FeP6 octahedra. All Pr–P bond lengths are 3.01 Å. Fe+2.25+ is bonded to six equivalent P1- atoms to form FeP6 octahedra that share corners with six equivalent FeP6 octahedra and faces with two equivalent PrP12 cuboctahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–P bond lengths are 2.25 Å. P1- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe+2.25+, and two equivalent P1- atoms. There are one shorter (2.29 Å) and one longer (2.37 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(SiAu)2 by Materials Project

PrAu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded to eight equivalent Si4- atoms to form PrSi8 hexagonal bipyramids that share corners with sixteen equivalent AuSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, edges with eight equivalent AuSi4 tetrahedra, and faces with four equivalent PrSi8 hexagonal bipyramids. All Pr–Si bond lengths are 3.29 Å. Au+2.50+ is bonded to four equivalent Si4- atoms to form AuSi4 tetrahedra that share corners with eight equivalent PrSi8 hexagonal bipyramids, corners with four equivalent AuSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, and edges with four equivalent AuSi4 tetrahedra. All Au–Si bond lengths are 2.59 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Au+2.50+, and one Si4- atom. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(SiAg)2 by Materials Project

PrAg2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded to eight equivalent Si4- atoms to form PrSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent PrSi8 hexagonal bipyramids. All Pr–Si bond lengths are 3.24 Å. Ag2+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent PrSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.62 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr4+, four equivalent Ag2+, and one Si4- atom. The Si–Si bond length is 2.34 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(SiPd)2 by Materials Project

PrPd2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded to eight equivalent Si4- atoms to form PrSi8 hexagonal bipyramids that share corners with sixteen equivalent PdSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, edges with eight equivalent PdSi4 tetrahedra, and faces with four equivalent PrSi8 hexagonal bipyramids. All Pr–Si bond lengths are 3.24 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent PrSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent PrSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Pd–Si bond lengths are 2.50 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr4+, four equivalent Pd2+, and one Si4- atom. The Si–Si bond length is 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CuSi)2 by Materials Project

PrCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.15 Å. Cu2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.42 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr4+, four equivalent Cu2+, and one Si4- atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CoB)2 by Materials Project

PrCo2B2 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 B3- atoms. All Pr–B bond lengths are 3.03 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 1.99 Å. B3- 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(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.

36 MATERIALS SCIENCE↗
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↗