Materials Data on SrZn(SeO3)2 by Materials Project

Abstract

SrZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.67 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Zn2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded to three equivalent Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, two equivalent Zn2+, and one Se4+ atom.