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DOE OSTI2020

Materials Data on KCu3S2ClO9 by Materials Project

KCu3S2O9Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.78–3.00 Å. There are a spread of K–Cl bond distances ranging from 3.22–3.66 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- and one Cl1- atom to form CuClO5 octahedra that share corners with four SO4 tetrahedra and edges with three CuClO5 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.43 Å. The Cu–Cl bond length is 2.34 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- and one Cl1- atom to form distorted CuClO5 octahedra that share corners with four SO4 tetrahedra and edges with three CuClO5 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. The Cu–Cl bond length is 2.39 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four SO4 tetrahedra, and edges with four CuClO5 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cu–O bond distances ranging from 1.96–2.45 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six CuClO5 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six CuClO5 octahedra. The corner-sharing octahedra tilt angles range from 28–67°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu2+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. Cl1- is bonded in a 2-coordinate geometry to three equivalent K1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2CuS(ClO2)2 by Materials Project

K2CuS(O2Cl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–2.90 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.28 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent O2- and two Cl1- atoms. There are two shorter (2.78 Å) and two longer (2.79 Å) K–O bond lengths. There are one shorter (3.23 Å) and one longer (3.26 Å) K–Cl bond lengths. Cu2+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Cu–O bond lengths. There are one shorter (2.24 Å) and one longer (2.26 Å) Cu–Cl bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two K1+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K8Cu9S8(ClO18)2 by Materials Project

K8Cu9S8(O18Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.31 Å. The K–Cl bond length is 3.18 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.31 Å. The K–Cl bond length is 3.18 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.32 Å. The K–Cl bond length is 3.19 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.86–3.30 Å. The K–Cl bond length is 3.18 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. The K–Cl bond length is 3.19 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.84–3.30 Å. The K–Cl bond length is 3.18 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- and two Cl1- atoms to form CuCl2O4 octahedra that share corners with four SO4 tetrahedra. All Cu–O bond lengths are 2.59 Å. Both Cu–Cl bond lengths are 2.19 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.35 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.95–2.37 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.36 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.35 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.37 Å. In the eighth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.37 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with four CuO5 square pyramids, corners with three SO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.36 Å. There are eight inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one CuCl2O4 octahedra and corners with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three CuO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Cu2+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Cu2+ atoms to form edge-sharing OCu4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Cu2+, and one S6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids. In the second Cl1- site, Cl1- is bonded to four K1+ and one Cu2+ atom to form distorted corner-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗