Materials Data on NaSmSe2O7 by Materials Project

Abstract

NaSmSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.04 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.81 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sm3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sm3+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sm3+, and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Se5+ atom.