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Title: Materials Data on Na2TiSi4H2O13 by Materials Project

Abstract

Na2TiSi4H2O13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.00 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 corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site,more » O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ti, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom.« less

Publication Date:
Other Number(s):
mp-1205145
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; Na2TiSi4H2O13; H-Na-O-Si-Ti
OSTI Identifier:
1759415
DOI:
https://doi.org/10.17188/1759415

Citation Formats

The Materials Project. Materials Data on Na2TiSi4H2O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759415.
The Materials Project. Materials Data on Na2TiSi4H2O13 by Materials Project. United States. doi:https://doi.org/10.17188/1759415
The Materials Project. 2020. "Materials Data on Na2TiSi4H2O13 by Materials Project". United States. doi:https://doi.org/10.17188/1759415. https://www.osti.gov/servlets/purl/1759415. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759415,
title = {Materials Data on Na2TiSi4H2O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2TiSi4H2O13 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.00 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 corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ti, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Na and one H atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom.},
doi = {10.17188/1759415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}