Materials Data on SmCu(WO4)2 by Materials Project

Abstract

SmCu(WO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.66 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.15 Å. In the second W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.81–2.32 Å. Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.41 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one W6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one W6+, and one Cu1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one W6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms. In the seventh O2- site, O2- is bonded to three W6+ and one Cu1+ atom to form distorted edge-sharing OCuW3 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two W6+ atoms.