Materials Data on Sr2CuSe2(ClO3)2 by Materials Project
Sr2CuSe2(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.24 Å. There are a spread of Sr–Cl bond distances ranging from 3.04–3.27 Å. Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.77 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Cu2+ atom.