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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KCuIO6 by Materials Project

KCuO6I crystallizes in the trigonal P312 space group. The structure is three-dimensional. K is bonded to six equivalent O atoms to form distorted KO6 octahedra that share corners with six equivalent CuO6 octahedra and corners with six equivalent IO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. All K–O bond lengths are 2.81 Å. Cu is bonded to six equivalent O atoms to form CuO6 octahedra that share corners with six equivalent KO6 octahedra and edges with three equivalent IO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cu–O bond lengths are 1.98 Å. O is bonded in a distorted trigonal planar geometry to one K, one Cu, and one I atom. The O–I bond length is 1.91 Å. I is bonded to six equivalent O atoms to form IO6 octahedra that share corners with six equivalent KO6 octahedra and edges with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CuI2O by Materials Project

K2CuOI2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent I1- atoms. Both K–O bond lengths are 2.67 Å. Both K–I bond lengths are 3.33 Å. Cu2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.67 Å. O2- is bonded in a square co-planar geometry to four equivalent K1+ atoms. I1- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Cu(IO10)2 by Materials Project

K4Cu(O10I)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.68–3.29 Å. In the second K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.78–3.14 Å. Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 1.84 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.82 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in a distorted water-like geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.93 Å) O–O bond length. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.26 Å. In the seventh O site, O is bonded in a bent 150 degrees geometry to one K and one O atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two K, one Cu, and one I atom. The O–I bond length is 2.00 Å. In the tenth O site, O is bonded in a water-like geometry to one Cu and one I atom. The O–I bond length is 1.94 Å. I is bonded in a distorted trigonal bipyramidal geometry to five O atoms.

36 MATERIALS SCIENCE↗