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Title: Materials Data on Na2ZrSi3O10 by Materials Project

Abstract

Na2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There aremore » a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one Na atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom.« less

Publication Date:
Other Number(s):
mp-1210886
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2ZrSi3O10; Na-O-Si-Zr
OSTI Identifier:
1665645
DOI:
https://doi.org/10.17188/1665645

Citation Formats

The Materials Project. Materials Data on Na2ZrSi3O10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1665645.
The Materials Project. Materials Data on Na2ZrSi3O10 by Materials Project. United States. doi:https://doi.org/10.17188/1665645
The Materials Project. 2020. "Materials Data on Na2ZrSi3O10 by Materials Project". United States. doi:https://doi.org/10.17188/1665645. https://www.osti.gov/servlets/purl/1665645. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1665645,
title = {Materials Data on Na2ZrSi3O10 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one Na atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom.},
doi = {10.17188/1665645},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}