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Title: Materials Data on NaTi2SiH4O9 by Materials Project

Abstract

(NaTi2SiO7)2(H2)2(H2O)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of four hydrogen molecules, two hydrogen peroxide molecules, four water molecules, and one NaTi2SiO7 framework. In the NaTi2SiO7 framework, Na is bonded in a 6-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.48 Å. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms.

Authors:
Publication Date:
Other Number(s):
mp-1180541
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; NaTi2SiH4O9; H-Na-O-Si-Ti
OSTI Identifier:
1751123
DOI:
https://doi.org/10.17188/1751123

Citation Formats

The Materials Project. Materials Data on NaTi2SiH4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751123.
The Materials Project. Materials Data on NaTi2SiH4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1751123
The Materials Project. 2020. "Materials Data on NaTi2SiH4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1751123. https://www.osti.gov/servlets/purl/1751123. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1751123,
title = {Materials Data on NaTi2SiH4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {(NaTi2SiO7)2(H2)2(H2O)2O2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional and consists of four hydrogen molecules, two hydrogen peroxide molecules, four water molecules, and one NaTi2SiO7 framework. In the NaTi2SiO7 framework, Na is bonded in a 6-coordinate geometry to four equivalent O atoms. All Na–O bond lengths are 2.48 Å. Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.24 Å. Si is bonded in a tetrahedral geometry to four equivalent O atoms. All Si–O bond lengths are 1.64 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Ti, and one Si atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti atoms. In the third O site, O is bonded in a linear geometry to two equivalent Ti atoms.},
doi = {10.17188/1751123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}