Materials Data on Sr4Mn2Cu3(SeO)4 by Materials Project

Abstract

Sr4Mn2Cu3(SeO)4 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four equivalent Se2- and four O2- atoms. All Sr–Se bond lengths are 3.20 Å. There are a spread of Sr–O bond distances ranging from 2.66–2.68 Å. Mn2+ is bonded in a rectangular see-saw-like geometry to two equivalent Se2- and four O2- atoms. Both Mn–Se bond lengths are 3.05 Å. There are two shorter (2.05 Å) and two longer (2.06 Å) Mn–O bond lengths. There are three inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. In the third Cu+1.33+ site, Cu+1.33+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.51 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Mn2+, and three Cu+1.33+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°.