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Title: Materials Data on Ti2Si2O5 by Materials Project

Abstract

Ti2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ti–O bond lengths are 2.31 Å. In the second Ti site, Ti is bonded to twelve O atoms to form TiO12 cuboctahedra that share corners with four equivalent TiO12 cuboctahedra, faces with four equivalent TiO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.47 Å) and four longer (2.68 Å) Ti–O bond lengths. Si is bonded to five O atoms to form SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent TiO12 cuboctahedra. There is one shorter (1.69 Å) and four longer (1.90 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Ti and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing OTi4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the second O site, O is bonded in a linear geometry to four equivalent Ti and two equivalent Si atoms.

Authors:
Publication Date:
Other Number(s):
mp-971724
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; Ti2Si2O5; O-Si-Ti
OSTI Identifier:
1313592
DOI:
https://doi.org/10.17188/1313592

Citation Formats

The Materials Project. Materials Data on Ti2Si2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1313592.
The Materials Project. Materials Data on Ti2Si2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1313592
The Materials Project. 2020. "Materials Data on Ti2Si2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1313592. https://www.osti.gov/servlets/purl/1313592. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1313592,
title = {Materials Data on Ti2Si2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Ti–O bond lengths are 2.31 Å. In the second Ti site, Ti is bonded to twelve O atoms to form TiO12 cuboctahedra that share corners with four equivalent TiO12 cuboctahedra, faces with four equivalent TiO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.47 Å) and four longer (2.68 Å) Ti–O bond lengths. Si is bonded to five O atoms to form SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent TiO12 cuboctahedra. There is one shorter (1.69 Å) and four longer (1.90 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Ti and two equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing OTi4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–71°. In the second O site, O is bonded in a linear geometry to four equivalent Ti and two equivalent Si atoms.},
doi = {10.17188/1313592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}