Materials Data on Zn2SiHO5 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1685853· OSTI ID:1685853

(Zn4Si2O7(OH)2)2O2 crystallizes in the orthorhombic Imm2 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, 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 1.95–2.01 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. There is two shorter (1.64 Å) and two 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 0.99 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Si atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one H atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.

• 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: 1685853
• Report Number(s): mp-1106222
• Country of Publication: United States
• Language: English

Related Subjects

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