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Title: Materials Data on Na2Si3SnO11 by Materials Project

Abstract

Na2SnSi3O11 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.54 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.49–2.52 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent NaO5 square pyramids, corners with six SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.09 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedramore » that share a cornercorner with one NaO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent NaO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1203979
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na2Si3SnO11; Na-O-Si-Sn
OSTI Identifier:
1748399
DOI:
https://doi.org/10.17188/1748399

Citation Formats

The Materials Project. Materials Data on Na2Si3SnO11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748399.
The Materials Project. Materials Data on Na2Si3SnO11 by Materials Project. United States. doi:https://doi.org/10.17188/1748399
The Materials Project. 2020. "Materials Data on Na2Si3SnO11 by Materials Project". United States. doi:https://doi.org/10.17188/1748399. https://www.osti.gov/servlets/purl/1748399. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1748399,
title = {Materials Data on Na2Si3SnO11 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2SnSi3O11 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO5 square pyramids, corners with two equivalent SiO4 tetrahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.47–2.54 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 square pyramids that share corners with two equivalent NaO6 octahedra, corners with two equivalent SnO6 octahedra, and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.49–2.52 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two equivalent NaO5 square pyramids, corners with six SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.09 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent SnO6 octahedra, corners with two equivalent NaO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom.},
doi = {10.17188/1748399},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}