Materials Data on K5Sm(MoO4)4 by Materials Project

K5Sm(MoO4)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.27 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.38 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are four shorter (2.85 Å) and two longer (2.86 Å) K–O bond lengths. Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.35 Å) and four longer (2.36 Å) Sm–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent SmO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one SmO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sm3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, one Sm3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom.