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Title: Materials Data on SrTiSi2O7 by Materials Project

Abstract

SrTiSi2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.89 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.68 Å) and four longer (2.02 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559208
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; SrTiSi2O7; O-Si-Sr-Ti
OSTI Identifier:
1270722
DOI:
10.17188/1270722

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrTiSi2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270722.
Persson, Kristin, & Project, Materials. Materials Data on SrTiSi2O7 by Materials Project. United States. doi:10.17188/1270722.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrTiSi2O7 by Materials Project". United States. doi:10.17188/1270722. https://www.osti.gov/servlets/purl/1270722. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1270722,
title = {Materials Data on SrTiSi2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrTiSi2O7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.69–2.89 Å. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.68 Å) and four longer (2.02 Å) Ti–O bond length. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.},
doi = {10.17188/1270722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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