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All sourcesNASA NTRSDOE OSTI
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 PrSi2Ni by Materials Project

PrNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.20 Å. Ni4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.37 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Pr4+ and four equivalent Ni4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr4+, one Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(SiNi3)2 by Materials Project

Pr3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.89 Å) and four longer (2.99 Å) Pr–Ni bond lengths. All Pr–Si bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to six equivalent Pr and six equivalent Ni atoms to form a mixture of corner and face-sharing SiPr6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗