Materials Data on ZnSiO3 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1746631· OSTI ID:1746631

ZnSiO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ZnO4 tetrahedra. All Zn–O bond lengths are 1.97 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and edges with two equivalent ZnO4 tetrahedra. There is two shorter (1.96 Å) and two longer (1.97 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Si4+ 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: 1746631
• Report Number(s): mp-1178612
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Si-Zn
ZnSiO3
crystal structure