Materials Data on Zn2SiO4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1351430· OSTI ID:1351430

Zn2SiO4 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 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one ZnO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.07 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and corners with two equivalent ZnO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with four equivalent ZnO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent 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: 1351430
• Report Number(s): mp-1020636
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Si-Zn
Zn2SiO4
crystal structure