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Materials Data on KSO6 by Materials Project

KSO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two KSO6 sheets oriented in the (1, 0, 0) direction. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.83–3.23 Å. S is bonded in a distorted tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.86 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K atom. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one S, and one O atom. The O–O bond length is 1.32 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom.

36 MATERIALS SCIENCE↗

Materials Data on K3Sb7(SO3)3 by Materials Project

K3Sb7(SO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded to one S2- and six O2- atoms to form distorted corner-sharing KSO6 hexagonal pyramids. The K–S bond length is 3.22 Å. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.03 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the third Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.45 Å. S2- is bonded in a 2-coordinate geometry to one K1+ and one Sb3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing OK2Sb2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing OK2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗