Materials Data on Sm3Re2O9 by Materials Project

Abstract

Sm3Re2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.65 Å. In the second Sm3+ site, Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.87 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.72 Å. There are two inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six O2- atoms to form edge-sharing ReO6 octahedra. There are a spread of Re–O bond distances ranging from 1.89–2.06 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.92–1.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sm3+ and one Re+4.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sm3+ and one Re+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Re+4.50+ atom. In the fifth O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the sixth O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sm3+ and two equivalent Re+4.50+ atoms. In the eighth O2- site, O2- is bonded to three Sm3+ and one Re+4.50+ atom to form a mixture of distorted edge and corner-sharing OSm3Re tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Sm3+ and one Re+4.50+ atom.