Materials Data on Zn3S2O9 by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1205322· OSTI ID:1205322

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1205322
• Report Number(s): mp-30986
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-S-Zn
Zn3S2O9
crystal structure