Materials Data on SmW4S2NO8 by Materials Project

Abstract

SmW4NS2O8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SmW4NS2O8 sheets oriented in the (0, 1, 0) direction. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with two SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.29–2.59 Å. There are four inequivalent W5+ sites. In the first W5+ site, W5+ is bonded in an L-shaped geometry to one N3- and one O2- atom. The W–N bond length is 2.11 Å. The W–O bond length is 2.36 Å. In the second W5+ site, W5+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.34 Å. In the third W5+ site, W5+ is bonded in a bent 150 degrees geometry to one N3- and one O2- atom. The W–N bond length is 1.86 Å. The W–O bond length is 2.24 Å. In the fourth W5+ site, W5+ is bonded in an L-shaped geometry to one N3- and one O2- atom. The W–N bond length is 2.31 Å. The W–O bond length is 2.24 Å. N3- is bonded in a distorted T-shaped geometry to three W5+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SmO6 pentagonal pyramid and an edgeedge with one SmO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S2- site, S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one SmO6 pentagonal pyramid and an edgeedge with one SmO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+, one W5+, and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two W5+ and one S2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W5+ and one S2- atom.