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Materials Data on NaZnSiO4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1677403· OSTI ID:1677403
NaZnSiO4 is Covellite-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with three equivalent ZnO4 tetrahedra, corners with five equivalent SiO4 tetrahedra, and corners with four equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with five equivalent NaO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one Zn, and one Si atom to form distorted corner-sharing ONa2ZnSi tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one Si atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Si 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:
1677403
Report Number(s):
mp-1194369
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
Na-O-Si-Zn
NaZnSiO4
crystal structure