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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SmCuP2 by Materials Project

SmCuP2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. Cu1+ is bonded to four P2- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. There are eight inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. In the third P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. All P–P bond lengths are 2.67 Å. In the fourth P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. In the fifth P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. All P–Cu bond lengths are 2.40 Å. In the sixth P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. All P–Cu bond lengths are 2.40 Å. In the seventh P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. All P–P bond lengths are 2.67 Å. In the eighth P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Cu5P7 by Materials Project

Sm4Cu5P7 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Sm2+ is bonded in a 7-coordinate geometry to seven P+1.86- atoms. There are a spread of Sm–P bond distances ranging from 2.89–2.97 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent P+1.86- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.42 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent P+1.86- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted square co-planar geometry to four equivalent P+1.86- atoms. All Cu–P bond lengths are 2.68 Å. There are three inequivalent P+1.86- sites. In the first P+1.86- site, P+1.86- is bonded in a 8-coordinate geometry to four equivalent Sm2+ and four Cu1+ atoms. In the second P+1.86- site, P+1.86- is bonded in a 8-coordinate geometry to four equivalent Sm2+ and four equivalent P+1.86- atoms. All P–P bond lengths are 2.68 Å. In the third P+1.86- site, P+1.86- is bonded in a 8-coordinate geometry to four equivalent Sm2+, two equivalent Cu1+, and two equivalent P+1.86- atoms.

36 MATERIALS SCIENCE↗