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.