Materials Data on Sm4PdO7 by Materials Project

Abstract

Sm4PdO7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.57 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.87 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.76 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.64 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.07 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.07 Å) Pd–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ and one Pd2+ atom to form distorted OSm4Pd square pyramids that share a cornercorner with one OSm4Pd square pyramid, corners with six OSm4 tetrahedra, an edgeedge with one OSm4Pd square pyramid, edges with two equivalent OSm4 tetrahedra, and edges with two equivalent OSm4Pd trigonal bipyramids. In the second O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with three equivalent OSm4Pd square pyramids, corners with four OSm4 tetrahedra, corners with two equivalent OSm4Pd trigonal bipyramids, edges with three OSm4 tetrahedra, and an edgeedge with one OSm4Pd trigonal bipyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to four Sm3+ atoms. In the fourth O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with four OSm4 tetrahedra, corners with two equivalent OSm4Pd trigonal bipyramids, edges with two equivalent OSm4Pd square pyramids, edges with two OSm4 tetrahedra, and an edgeedge with one OSm4Pd trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sm3+ and two Pd2+ atoms. In the sixth O2- site, O2- is bonded to four Sm3+ and one Pd2+ atom to form distorted OSm4Pd trigonal bipyramids that share corners with eight OSm4 tetrahedra, a cornercorner with one OSm4Pd trigonal bipyramid, edges with two equivalent OSm4Pd square pyramids, and edges with two OSm4 tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form OSm4 tetrahedra that share corners with three equivalent OSm4Pd square pyramids, corners with four OSm4 tetrahedra, corners with four equivalent OSm4Pd trigonal bipyramids, and edges with three OSm4 tetrahedra.