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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on ZnSO5 by Materials Project

ZnSO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are two shorter (2.04 Å) and four longer (2.10 Å) Zn–O bond lengths. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Zn atoms. 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 distorted 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↗