Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “K-Mn-O-S”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Mn2(SO4)3 by Materials Project

K2Mn2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.33 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.95 Å) and one longer (2.12 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.64–1.80 Å. There are three inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. In the second S+2.67+ site, S+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. In the third S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one S+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Mn7+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mn7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Mn7+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ 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↗
DOE OSTI2020

Materials Data on K2Mn2(SO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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. 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 K2Mn2(SO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

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 K4Mn2S4O19 by Materials Project

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.

36 MATERIALS SCIENCE↗