Materials Data on Sr2Mn2SeO4 by Materials Project

Abstract

Sr2Mn2SeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.35 Å) and one longer (3.38 Å) Sr–Se bond lengths. There are a spread of Sr–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a distorted square co-planar geometry to one Se2- and four O2- atoms. The Mn–Se bond length is 3.03 Å. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. In the second Mn3+ site, Mn3+ is bonded in a 5-coordinate geometry to one Se2- and four O2- atoms. The Mn–Se bond length is 2.80 Å. There is two shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. Se2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Mn3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two Mn3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Mn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Mn3+ atoms to form a mixture of corner and edge-sharing OSr2Mn2 tetrahedra.