Materials Data on K2SmMoPO8 by Materials Project

Abstract

K2SmMoPO8 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.24 Å. Sm3+ is bonded to eight O2- atoms to form distorted SmO8 hexagonal bipyramids that share corners with two equivalent MoO4 tetrahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent SmO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.37–2.51 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent SmO8 hexagonal bipyramids. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SmO8 hexagonal bipyramids and edges with two equivalent SmO8 hexagonal bipyramids. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Sm3+, and one Mo6+ atom.