Results for “InO3” | Engineering Papers

DOE OSTI2020

Materials Data on InO3 by Materials Project

InO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent In sites. In the first In site, In is bonded to six O atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of In–O bond distances ranging from 1.97–2.67 Å. In the second In site, In is bonded to six O atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of In–O bond distances ranging from 1.97–2.71 Å. In the third In site, In is bonded to six O atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of In–O bond distances ranging from 1.97–2.71 Å. In the fourth In site, In is bonded to six O atoms to form distorted corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of In–O bond distances ranging from 1.97–2.68 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two In and one O atom. The O–O bond length is 1.38 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two In and one O atom. The O–O bond length is 1.38 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two In and one O atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two In and one O atom. In the fifth O site, O is bonded in a trigonal planar geometry to two In and one O atom. The O–O bond length is 1.33 Å. In the sixth O site, O is bonded in a trigonal planar geometry to two In and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two In and one O atom. In the eighth O site, O is bonded in a trigonal planar geometry to two In and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two In atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two In atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two In atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two In atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on INO3 by Materials Project

IONO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two IONO2 ribbons oriented in the (0, 0, 1) direction. N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I5+ atom. The O–I bond length is 2.26 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N1+ and one I5+ atom. The O–I bond length is 2.22 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N1+ atom. I5+ is bonded in a linear geometry to two O2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on INO3 by Materials Project

IONO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four nitroxyl molecules and two O2I ribbons oriented in the (0, 0, 1) direction. In each O2I ribbon, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent I5+ atoms. There are one shorter (1.90 Å) and one longer (2.32 Å) O–I bond lengths. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗