Materials Data on Ba2CuIO2 by Materials Project

Abstract

Ba2CuO2I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three equivalent I1- atoms. All Ba–O bond lengths are 2.63 Å. There are two shorter (3.77 Å) and one longer (3.84 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three equivalent I1- atoms. All Ba–O bond lengths are 2.63 Å. There are two shorter (3.75 Å) and one longer (3.92 Å) Ba–I bond lengths. In the third Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- and three I1- atoms. There are one shorter (2.55 Å) and two longer (2.59 Å) Ba–O bond lengths. There are two shorter (3.72 Å) and one longer (3.85 Å) Ba–I bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three equivalent O2- and three I1- atoms. All Ba–O bond lengths are 2.57 Å. All Ba–I bond lengths are 3.72 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.80 Å) and one longer (1.82 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form distorted OBa3Cu tetrahedra that share a cornercorner with one IBa6 octahedra, corners with seven OBa3Cu tetrahedra, and edges with two equivalent IBa6 octahedra. The corner-sharing octahedral tilt angles are 28°. In the second O2- site, O2- is bonded to three equivalent Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with four equivalent IBa6 octahedra, corners with three OBa3Cu tetrahedra, an edgeedge with one IBa6 octahedra, and edges with two equivalent OBa3Cu tetrahedra. The corner-sharing octahedra tilt angles range from 24–81°. In the third O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share corners with four equivalent IBa6 octahedra, corners with seven OBa3Cu tetrahedra, and an edgeedge with one IBa6 octahedra. The corner-sharing octahedra tilt angles range from 22–79°. In the fourth O2- site, O2- is bonded to three Ba2+ and one Cu1+ atom to form OBa3Cu tetrahedra that share a cornercorner with one IBa6 octahedra and corners with seven OBa3Cu tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to six Ba2+ atoms to form distorted IBa6 octahedra that share corners with ten OBa3Cu tetrahedra, edges with four equivalent IBa6 octahedra, and edges with four OBa3Cu tetrahedra. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.