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Title: Materials Data on Sr5Ti5O13 by Materials Project

Abstract

Sr5Ti5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. There are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra and corners with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share a cornercorner with one TiO6 octahedra and corners with four TiO5 square pyramids. The corner-sharing octahedral tilt angles are 17°.more » There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-675134
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; Sr5Ti5O13; O-Sr-Ti
OSTI Identifier:
1282600
DOI:
https://doi.org/10.17188/1282600

Citation Formats

The Materials Project. Materials Data on Sr5Ti5O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282600.
The Materials Project. Materials Data on Sr5Ti5O13 by Materials Project. United States. doi:https://doi.org/10.17188/1282600
The Materials Project. 2020. "Materials Data on Sr5Ti5O13 by Materials Project". United States. doi:https://doi.org/10.17188/1282600. https://www.osti.gov/servlets/purl/1282600. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1282600,
title = {Materials Data on Sr5Ti5O13 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr5Ti5O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.02 Å. There are three inequivalent Ti+3.20+ sites. In the first Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra and corners with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. In the second Ti+3.20+ site, Ti+3.20+ is bonded to five O2- atoms to form TiO5 square pyramids that share a cornercorner with one TiO6 octahedra and corners with four TiO5 square pyramids. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.90–2.01 Å. In the third Ti+3.20+ site, Ti+3.20+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.02 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti+3.20+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Ti+3.20+ atoms.},
doi = {10.17188/1282600},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}