Materials Data on BaTi(IO3)6 by Materials Project

Abstract

BaTi(O3I)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.81 Å) and three longer (3.02 Å) Ba–O bond lengths. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.91 Å) and three longer (2.03 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.