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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaPr3 by Materials Project

Pr3La is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded to eight equivalent Pr and four equivalent La atoms to form PrLa4Pr8 cuboctahedra that share corners with twelve equivalent PrLa4Pr8 cuboctahedra, edges with eight equivalent LaPr12 cuboctahedra, edges with sixteen equivalent PrLa4Pr8 cuboctahedra, faces with four equivalent LaPr12 cuboctahedra, and faces with fourteen equivalent PrLa4Pr8 cuboctahedra. All Pr–Pr bond lengths are 3.74 Å. All Pr–La bond lengths are 3.74 Å. La is bonded to twelve equivalent Pr atoms to form LaPr12 cuboctahedra that share corners with twelve equivalent LaPr12 cuboctahedra, edges with twenty-four equivalent PrLa4Pr8 cuboctahedra, faces with six equivalent LaPr12 cuboctahedra, and faces with twelve equivalent PrLa4Pr8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaPr3(CoP)8 by Materials Project

Pr3La(CoP)8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight P3- atoms. All Pr–P bond lengths are 3.08 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.09 Å. La3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All La–P bond lengths are 3.10 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.25 Å. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CoP4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.26 Å) Co–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗