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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on KICl4O by Materials Project

KOICl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.19–3.61 Å. O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and one Cl1- atom. The O–Cl bond length is 3.14 Å. I5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of I–Cl bond distances ranging from 2.45–2.62 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one O2-, and one I5+ atom. In the third Cl1- site, Cl1- is bonded to three equivalent K1+ and one I5+ atom to form a mixture of distorted corner and edge-sharing ClK3I trigonal pyramids. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one I5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KICl2O by Materials Project

KOICl2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six equivalent Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.19 Å. O is bonded in a bent 120 degrees geometry to two equivalent I atoms. Both O–I bond lengths are 2.10 Å. I is bonded in a square co-planar geometry to two equivalent O and two equivalent Cl atoms. Both I–Cl bond lengths are 2.63 Å. Cl is bonded to three equivalent K and one I atom to form a mixture of edge and corner-sharing ClK3I trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2I2ClO6 by Materials Project

K2O6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to five O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.75–2.90 Å. There are one shorter (3.24 Å) and one longer (3.29 Å) K–Cl bond lengths. In the second K site, K is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.73–3.17 Å. There are one shorter (3.25 Å) and one longer (3.30 Å) K–Cl bond lengths. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.81 Å. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.83 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. In the sixth 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 1.83 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted trigonal non-coplanar geometry to three O and one Cl atom. The I–Cl bond length is 3.12 Å. In the second I site, I is bonded in a 3-coordinate geometry to four O and one Cl atom. The I–Cl bond length is 3.10 Å. Cl is bonded to four K and two I atoms to form distorted corner-sharing ClK4I2 octahedra. The corner-sharing octahedra tilt angles range from 10–54°.

36 MATERIALS SCIENCE↗