Materials Data on Sm6Cu8P8O3 by Materials Project

Abstract

Sm6Cu8P8O3 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sm+2.33+ sites. In the first Sm+2.33+ site, Sm+2.33+ is bonded in a 3-coordinate geometry to four equivalent P2- and three O2- atoms. There are two shorter (3.09 Å) and two longer (3.19 Å) Sm–P bond lengths. There are one shorter (2.25 Å) and two longer (2.35 Å) Sm–O bond lengths. In the second Sm+2.33+ site, Sm+2.33+ is bonded to eight equivalent P2- atoms to form SmP8 hexagonal bipyramids that share corners with sixteen CuP4 tetrahedra, edges with four equivalent SmP8 hexagonal bipyramids, edges with eight CuP4 tetrahedra, and faces with four equivalent SmP8 hexagonal bipyramids. There are six shorter (3.00 Å) and two longer (3.01 Å) Sm–P bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Cu–P bond lengths. In the second Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.39 Å) Cu–P bond lengths. In the third Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.40 Å) Cu–P bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four P2- atoms to form CuP4 tetrahedra that share corners with four equivalent SmP8 hexagonal bipyramids, corners with four equivalent CuP4 tetrahedra, edges with two equivalent SmP8 hexagonal bipyramids, and edges with four CuP4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.41 Å) Cu–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 9-coordinate geometry to four equivalent Sm+2.33+, four Cu1+, and one P2- atom. The P–P bond length is 2.27 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm+2.33+ and four Cu1+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Sm+2.33+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra.