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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Mn(SO6)2 by Materials Project

K2Mn(SO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.89–3.32 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.89 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There is four shorter (1.84 Å) and two longer (1.98 Å) Mn–O bond length. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There is three shorter (1.47 Å) and one longer (1.58 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.47 Å) and one longer (1.56 Å) S–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Mn, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Mn atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent K and one Mn atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent K, one Mn, and one S atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn(SO6)2 by Materials Project

K2Mn(SO6)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.74–2.95 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.67–3.21 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.78 Å. In the second Mn site, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.98 Å. In the third Mn site, Mn is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Mn–O bond lengths are 1.98 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mn, and one O atom. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mn atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one K, one Mn, and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the seventh O site, O is bonded in a distorted linear geometry to one K and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn(SO6)2 by Materials Project

K4Mn(SO5)4MnO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two MnO4 clusters and one K4Mn(SO5)4 framework. In each MnO4 cluster, Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.72 Å. O is bonded in a single-bond geometry to one Mn atom. In the K4Mn(SO5)4 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.69 Å) and two longer (2.73 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. Mn is bonded in a square co-planar geometry to four equivalent O atoms. All Mn–O bond lengths are 1.73 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one S atom. In the second O site, O is bonded in a single-bond geometry to one K and one Mn atom. In the third O site, O is bonded in a distorted linear geometry to one K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one S atom.

36 MATERIALS SCIENCE↗