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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Ca2(SO4)3 by Materials Project

K2Ca2(SO4)3 crystallizes in the cubic P2_13 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 O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.85 Å) and three longer (3.05 Å) K–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.38 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.32 Å) and three longer (2.39 Å) Ca–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ca2(SO4)3 by Materials Project

K2Ca2(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 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.35 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.42 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.42 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.37 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 CaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. All S–O bond lengths are 1.49 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. All S–O bond lengths are 1.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ca5S6O25 by Materials Project

K2Ca5S6O25 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.07 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.71 Å. In the second Ca site, Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with two equivalent CaO8 hexagonal bipyramids, and edges with two SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.62 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. There are three inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids and an edgeedge with one CaO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share an edgeedge with one CaO8 hexagonal bipyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, two Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, two Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one K, two Ca, and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one S atom.

36 MATERIALS SCIENCE↗