Materials Data on Sr3Se2(ClO3)2 by Materials Project

Abstract

Sr3Se2(O3Cl)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.67 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.14 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.56 Å) and two longer (2.65 Å) Sr–O bond lengths. Both Sr–Cl bond lengths are 3.15 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OSr3Se tetrahedra. In the second O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted corner and edge-sharing OSr3Se tetrahedra. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Se4+ atom. Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms.