Materials Data on BaZn(SeO3)2 by Materials Project

BaZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BaZn(SeO3)2 ribbons oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.13 Å. Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.96–2.22 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.76–2.34 Å. 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 1.69–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and two Se4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Se4+ atom.