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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CaSO4 by Materials Project

CaSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.88 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSO4 by Materials Project

CaSO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are four shorter (2.41 Å) and four longer (2.57 Å) Ca–O bond lengths. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSO4 by Materials Project

CaSO4 is Zircon-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.59 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSO4 by Materials Project

CaSO4 is Zircon-like structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with four CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are four shorter (2.41 Å) and four longer (2.57 Å) Ca–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSO4 by Materials Project

CaSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.58 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaS3O10 by Materials Project

CaS3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.75 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.75 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There is three shorter (1.44 Å) and one longer (1.74 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2S2O9 by Materials Project

Ca2S2O9 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.66 Å. In the second 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 2.42–2.81 Å. In the third 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 2.39–2.62 Å. In the fourth 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 2.43–2.63 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. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share 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 corners with two equivalent CaO8 hexagonal bipyramids and an edgeedge with one CaO8 hexagonal bipyramid. All S–O bond lengths are 1.49 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to 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 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two 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 1-coordinate geometry to two equivalent Ca and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Ca and one S atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2S2O9 by Materials Project

Ca2S2O9 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.70 Å. In the second 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 2.41–2.65 Å. There are two inequivalent S sites. In the first S site, 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. In the second S site, 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 nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one Ca atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SO5)2 by Materials Project

Ca(SO5)2 crystallizes in the hexagonal P6_2 space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.44–1.49 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSO6 by Materials Project

CaSO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.96 Å. S is bonded in a distorted water-like geometry to four O atoms. There is two shorter (1.49 Å) and two longer (2.27 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one S, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a water-like geometry to one Ca and one S atom. In the third O site, O is bonded in a linear geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a linear geometry to one Ca and one O atom. The O–O bond length is 1.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2S2O9 by Materials Project

Ca2S2O9 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.67 Å. In the second 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 2.43–2.63 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 five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the second O site, O is bonded in a single-bond geometry to one Ca 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 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SO5)2 by Materials Project

Ca(SO5)2 crystallizes in the hexagonal P6_4 space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.44–1.49 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSO6 by Materials Project

CaSO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CaSO4 sheets oriented in the (0, 1, 0) direction. In each CaSO4 sheet, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the third O site, O is bonded in a water-like geometry to one Ca and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Ca and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSO6 by Materials Project

CaSO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two CaSO4 sheets oriented in the (0, 1, 0) direction. In each CaSO4 sheet, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two equivalent SO4 tetrahedra, edges with two equivalent CaO6 pentagonal pyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent CaO6 pentagonal pyramids and edges with two equivalent CaO6 pentagonal pyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one S atom. In the third O site, O is bonded in a water-like geometry to one Ca and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Ca and one S atom.

36 MATERIALS SCIENCE↗