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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn3S2O9 by Materials Project

Zn3O(SO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four SO4 tetrahedra, and edges with four ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Zn–O bond distances ranging from 1.94–2.30 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four SO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.95–2.21 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four SO4 tetrahedra, a cornercorner with one ZnO5 trigonal bipyramid, and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.21 Å. 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 two equivalent ZnO6 octahedra and corners with four ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.48 Å) and two longer (1.50 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 two equivalent ZnO6 octahedra and corners with four ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zn2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Zn2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSO4 by Materials Project

ZnSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.33 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSO4 by Materials Project

ZnSO4 is Cuprite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. All Zn–O bond lengths are 1.93 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. All S–O bond lengths are 1.47 Å. O2- is bonded in a linear geometry to one Zn2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2S2O11 by Materials Project

ZnO2Zn3(SO4)4(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; one Zn3(SO4)4 sheet oriented in the (0, 1, 0) direction; and one zinc dihydroxide molecule. In the Zn3(SO4)4 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to four O atoms. There are two shorter (1.81 Å) and two longer (2.59 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.04 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.52 Å) and one longer (1.64 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a water-like geometry to one Zn and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSO11 by Materials Project

(ZnO3)2(SO3)2(O2)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four sulfur trioxide molecules, four trioxidane molecules, and four zinc trihydroxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4SO13 by Materials Project

Zn4SO13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn4SO13 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.40 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.33 Å. In the fourth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one S atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2SO6 by Materials Project

Zn2SO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent SO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.01–2.29 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with two equivalent SO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.12 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSO5 by Materials Project

ZnSO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are four shorter (1.96 Å) and two longer (2.18 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.26 Å. In the third Zn site, Zn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.50–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Zn atom. In the eighth O site, O is bonded in a single-bond geometry to one Zn atom. In the ninth O site, O is bonded in a single-bond geometry to one Zn atom. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2S2O11 by Materials Project

Zn2S2O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.23 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to four O atoms. There are two shorter (1.83 Å) and two longer (2.50 Å) Zn–O bond lengths. In the third Zn site, Zn is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.44 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.50 Å) and two longer (1.52 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.52 Å) and one longer (1.66 Å) S–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a water-like geometry to one Zn and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Zn and one S atom. In the seventh O site, O is bonded in an L-shaped geometry to one Zn and one O atom. The O–O bond length is 1.35 Å. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in an L-shaped geometry to one Zn and one O atom. The O–O bond length is 1.35 Å. In the tenth O site, O is bonded in an L-shaped geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗