Materials Data on K4Mn2S4O19 by Materials Project

Abstract

K4Mn2S4O19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.97 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.22 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.40 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–2.94 Å. There are two inequivalent Mn5+ sites. In the first Mn5+ site, Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.88–2.20 Å. In the second Mn5+ site, Mn5+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five SO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.89–2.33 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mn5+, and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Mn5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one S6+, and one O2- atom. The O–O bond length is 2.34 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Mn5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn5+, and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn5+, and one S6+ atom.