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Title: Materials Data on Sr2TiRuO6 by Materials Project

Abstract

Sr2RuTiO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent RuO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.82 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.02 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+,more » and one Ru4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms.« less

Publication Date:
Other Number(s):
mp-1218387
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; Sr2TiRuO6; O-Ru-Sr-Ti
OSTI Identifier:
1741676
DOI:
https://doi.org/10.17188/1741676

Citation Formats

The Materials Project. Materials Data on Sr2TiRuO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741676.
The Materials Project. Materials Data on Sr2TiRuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1741676
The Materials Project. 2020. "Materials Data on Sr2TiRuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1741676. https://www.osti.gov/servlets/purl/1741676. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1741676,
title = {Materials Data on Sr2TiRuO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2RuTiO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent RuO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.82 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent RuO6 octahedra, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and two longer (2.02 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+, one Ti4+, and one Ru4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ru4+ atoms.},
doi = {10.17188/1741676},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}