Materials Data on NaIn(IO3)4 by Materials Project

Abstract

NaIn(IO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaIn(IO3)4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with two equivalent InO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 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 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.