Materials Data on KNaCu3S3O13 by Materials Project

Abstract

KNaCu3S3O13 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.16 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.94 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–1.98 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four SO4 tetrahedra and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.38 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four SO4 tetrahedra and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.97–2.34 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are fourteen 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 bent 120 degrees geometry to one Na1+, one Cu2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cu2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Cu2+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded to four Cu2+ atoms to form distorted edge-sharing OCu4 tetrahedra.