Materials Data on BaZn(SeO3)2 by Materials Project

Abstract

BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.10 Å. Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.08 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one Se4+ atom.