Materials Data on Na3SmMn3(AsO5)3 by Materials Project

Abstract

Na3SmMn3(AsO5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.09 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.51 Å) and six longer (2.55 Å) Sm–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Mn3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sm3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sm3+, one Mn3+, and one As5+ atom.