Materials Data on ZnH12C2S2(N3O4)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285058· OSTI ID:1285058

Zn(SO4)2(CN3H6)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional and consists of eight guanidinium molecules and one Zn(SO4)2 framework. In the Zn(SO4)2 framework, 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 1.96 Å. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S2- 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: 1285058
• Report Number(s): mp-696851
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-N-O-S-Zn
ZnH12C2S2(N3O4)2
crystal structure