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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K4Cu4Cl10O by Materials Project

K4Cu4OCl10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.18–3.86 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.59 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O trigonal bipyramids. The Cu–O bond length is 1.99 Å. There are a spread of Cu–Cl bond distances ranging from 2.27–2.55 Å. In the second Cu2+ site, Cu2+ is bonded to one O2- and four Cl1- atoms to form distorted edge-sharing CuCl4O trigonal bipyramids. The Cu–O bond length is 1.94 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.44 Å. O2- is bonded in a tetrahedral geometry to four Cu2+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Cu2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three K1+ and two Cu2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a rectangular see-saw-like geometry to four equivalent Cl atoms. All K–Cl bond lengths are 3.01 Å. Cu is bonded in a linear geometry to two equivalent O atoms. Both Cu–O bond lengths are 1.78 Å. O is bonded in a distorted single-bond geometry to one Cu and two equivalent Cl atoms. Both O–Cl bond lengths are 2.14 Å. Cl is bonded in a 3-coordinate geometry to two equivalent K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2Cu(OCl2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. K is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.28 Å) and four longer (3.29 Å) K–Cl bond lengths. Cu is bonded in a 6-coordinate geometry to two O and four Cl atoms. Both Cu–O bond lengths are 1.75 Å. There are two shorter (2.22 Å) and two longer (2.87 Å) Cu–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. The O–Cu bond length is 1.75 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of distorted corner, edge, and face-sharing ClK4Cu square pyramids. In the second Cl site, Cl is bonded to four equivalent K and one Cu atom to form a mixture of corner, edge, and face-sharing ClK4Cu square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu(Cl2O)2 by Materials Project

K2CuCl4O2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one K2CuCl4 framework. In the K2CuCl4 framework, K is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All K–Cl bond lengths are 3.37 Å. Cu is bonded in a square co-planar geometry to four equivalent Cl atoms. All Cu–Cl bond lengths are 2.28 Å. Cl is bonded in a distorted single-bond geometry to four equivalent K and one Cu atom.

36 MATERIALS SCIENCE↗