Materials Data on Zn2SiHO5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1727743· OSTI ID:1727743

(Zn4Si2O7(OH)2)2O2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional and consists of two water molecules and one Zn4Si2O7(OH)2 framework. In the Zn4Si2O7(OH)2 framework, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent SiO4 tetrahedra and corners with four equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.00 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six ZnO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a trigonal planar geometry to two Zn and one Si atom. In the third O site, O is bonded in a trigonal planar geometry to two Zn and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Zn and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one H 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: 1727743
• Report Number(s): mp-1202472
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-O-Si-Zn
Zn2SiHO5
crystal structure