Materials Data on K2InBr5O by Materials Project

Abstract

K2InOBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Br atoms. There are a spread of K–Br bond distances ranging from 3.41–3.79 Å. In is bonded in a 5-coordinate geometry to one O and five Br atoms. The In–O bond length is 2.15 Å. There are a spread of In–Br bond distances ranging from 2.64–3.02 Å. O is bonded in a distorted L-shaped geometry to one In and one Br atom. The O–Br bond length is 2.46 Å. There are four inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one In, and one O atom. In the second Br site, Br is bonded to four equivalent K and one In atom to form a mixture of distorted corner, edge, and face-sharing BrK4In square pyramids. In the third Br site, Br is bonded to four equivalent K and one In atom to form a mixture of corner, edge, and face-sharing BrK4In square pyramids. In the fourth Br site, Br is bonded in a distorted rectangular see-saw-like geometry to three equivalent K and one In atom.